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MMsINC code: MMs02661195

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(Nc1ncccc1C)c1ccccc1NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.554 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.53845	SlogP: 3.89462	Reactive groups: 0

Topological Properties
Globularity: 0.022875	Sterimol/B1: 2.61073	Sterimol/B2: 3.03182	Sterimol/B3: 6.06301
Sterimol/B4: 6.73108	Sterimol/L: 15.7208

Surface and Volume Properties
Accessible surface: 595.821	Positive charged surface: 350.088	Negative charged surface: 245.733	Volume: 319.625
Hydrophobic surface: 525.9	Hydrophilic surface: 69.921

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.