MMsINC Database Search


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MMsINC code: MMs00316852

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(\N=C(/N)\c1ncccc1)C(=O)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H17N3O2/c21-20(18-8-4-5-13-22-18)23-25-19(24)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.348 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.31086	SlogP: 3.15477	Reactive groups: 0

Topological Properties
Globularity: 0.04421	Sterimol/B1: 3.62681	Sterimol/B2: 3.62762	Sterimol/B3: 3.6401
Sterimol/B4: 5.78136	Sterimol/L: 20.3371

Surface and Volume Properties
Accessible surface: 616.761	Positive charged surface: 358.357	Negative charged surface: 247.333	Volume: 323.875
Hydrophobic surface: 497.548	Hydrophilic surface: 119.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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.