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MMsINC code: MMs00142775

Type: Tautomer
Formula: C₂₁H₁₉N₃O₃

SMILES:

OC1=C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1cccnc1

InChI:

InChI=1/C21H19N3O3/c1-13(25)18-19(15-5-4-9-22-11-15)24(21(27)20(18)26)10-8-14-12-23-17-7-3-2-6-16(14)17/h2-7,9,11-12,19,23,26H,8,10H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.998 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -2.96319	SlogP: 3.18547	Reactive groups: 1

Topological Properties
Globularity: 0.0967643	Sterimol/B1: 2.38375	Sterimol/B2: 5.46195	Sterimol/B3: 5.5668
Sterimol/B4: 5.72304	Sterimol/L: 16.4034

Surface and Volume Properties
Accessible surface: 596.24	Positive charged surface: 362.25	Negative charged surface: 229.554	Volume: 340.125
Hydrophobic surface: 423.377	Hydrophilic surface: 172.863

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00142774
ASINEX-ZINC00626483