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CHEMBRIDGE-ZINC04810348

MMsINC code: MMs00788920

Type: Neutral
Formula: C₂₂H₂₃N₅O₃

SMILES:

OC1=C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCN(C)C)C1=O)c1ccncc1

InChI:

InChI=1/C22H23N5O3/c1-14-18(26-11-5-4-6-16(26)24-14)20(28)17-19(15-7-9-23-10-8-15)27(13-12-25(2)3)22(30)21(17)29/h4-11,19,29H,12-13H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6603 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.458 g/mol	logS: -2.1995	SlogP: 2.31942	Reactive groups: 1

Topological Properties
Globularity: 0.10052	Sterimol/B1: 2.48761	Sterimol/B2: 2.81121	Sterimol/B3: 5.39152
Sterimol/B4: 7.93633	Sterimol/L: 18.2301

Surface and Volume Properties
Accessible surface: 638.224	Positive charged surface: 439.05	Negative charged surface: 199.174	Volume: 381.25
Hydrophobic surface: 505.812	Hydrophilic surface: 132.412

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00788921 CHEMBRIDGE-ZINC04810348	MMs00788924 CHEMBRIDGE-ZINC04810348	MMs00788925 CHEMBRIDGE-ZINC04810348
MMs00788927 CHEMBRIDGE-ZINC04810348	MMs00788926 CHEMBRIDGE-ZINC04810348	MMs00788923 CHEMBRIDGE-ZINC04810348
MMs00788922 CHEMBRIDGE-ZINC04810348