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IBS-ZINC04039301

MMsINC code: MMs01876570

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8553 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: 0.0881832	Sterimol/B1: 2.23351	Sterimol/B2: 2.92262	Sterimol/B3: 5.05227
Sterimol/B4: 8.55234	Sterimol/L: 18.2062

Surface and Volume Properties
Accessible surface: 640.423	Positive charged surface: 433.496	Negative charged surface: 206.928	Volume: 381.375
Hydrophobic surface: 513.76	Hydrophilic surface: 126.663

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

MMs01876574 IBS-ZINC04039301	MMs01876572 IBS-ZINC04039301	MMs01876571 IBS-ZINC04039301
MMs01876575 IBS-ZINC04039301	MMs01876576 IBS-ZINC04039301	MMs01876573 IBS-ZINC04039301
MMs01876577 IBS-ZINC04039301