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MMsINC code: MMs01371813

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(=O)NC1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H19N3O2/c1-13-6-8-14(9-7-13)12-23-19(24)18(22-20(23)25)10-15-11-21-17-5-3-2-4-16(15)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2702 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.39558	SlogP: 3.40579	Reactive groups: 0

Topological Properties
Globularity: 0.122698	Sterimol/B1: 2.54366	Sterimol/B2: 2.8803	Sterimol/B3: 6.14096
Sterimol/B4: 6.8599	Sterimol/L: 16.3482

Surface and Volume Properties
Accessible surface: 582.607	Positive charged surface: 342.014	Negative charged surface: 236.878	Volume: 322.625
Hydrophobic surface: 447.378	Hydrophilic surface: 135.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.