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MMsINC code: MMs01988307

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(C(=O)NCCc1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H17N3O2/c24-19(16-12-23-18-8-4-2-6-15(16)18)20(25)21-10-9-13-11-22-17-7-3-1-5-14(13)17/h1-8,11-12,22-23H,9-10H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7734 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.27153	SlogP: 3.19077	Reactive groups: 0

Topological Properties
Globularity: 0.0512436	Sterimol/B1: 2.20677	Sterimol/B2: 2.28454	Sterimol/B3: 4.96924
Sterimol/B4: 5.74353	Sterimol/L: 19.5285

Surface and Volume Properties
Accessible surface: 599.013	Positive charged surface: 334.098	Negative charged surface: 254.512	Volume: 321
Hydrophobic surface: 430.961	Hydrophilic surface: 168.052

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.