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MMsINC code: MMs02661199

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(Nc1ccncc1)c1ccccc1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H17N3O2/c1-14-6-8-15(9-7-14)19(24)23-18-5-3-2-4-17(18)20(25)22-16-10-12-21-13-11-16/h2-13H,1H3,(H,23,24)(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.83 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.54064	SlogP: 3.89462	Reactive groups: 0

Topological Properties
Globularity: 0.0206421	Sterimol/B1: 2.42993	Sterimol/B2: 3.10716	Sterimol/B3: 3.92111
Sterimol/B4: 9.07988	Sterimol/L: 15.9727

Surface and Volume Properties
Accessible surface: 593.021	Positive charged surface: 363.122	Negative charged surface: 229.899	Volume: 320.625
Hydrophobic surface: 523.409	Hydrophilic surface: 69.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.