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IBS-ZINC04039295

MMsINC code: MMs01876562

Type: Neutral
Formula: C₂₂H₂₃N₅O₃

SMILES:

OC1=C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCN(C)C)C1=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0588 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: 0.13216	Sterimol/B1: 2.5729	Sterimol/B2: 3.63615	Sterimol/B3: 5.38774
Sterimol/B4: 9.56286	Sterimol/L: 17.2472

Surface and Volume Properties
Accessible surface: 656.653	Positive charged surface: 444.16	Negative charged surface: 212.493	Volume: 383
Hydrophobic surface: 525.164	Hydrophilic surface: 131.489

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

MMs01876566 IBS-ZINC04039295	MMs01876568 IBS-ZINC04039295	MMs01876563 IBS-ZINC04039295
MMs01876564 IBS-ZINC04039295	MMs01876565 IBS-ZINC04039295	MMs01876567 IBS-ZINC04039295
MMs01876569 IBS-ZINC04039295