MMsINC Database Search


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MMsINC code: MMs03011273

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C1c2c(-c3nn(c4c3c1ccc4)CC(=O)N1CCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2121 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.00306	SlogP: 3.1365	Reactive groups: 0

Topological Properties
Globularity: 0.0460463	Sterimol/B1: 2.54577	Sterimol/B2: 3.05493	Sterimol/B3: 3.70034
Sterimol/B4: 8.97448	Sterimol/L: 16.4744

Surface and Volume Properties
Accessible surface: 573.914	Positive charged surface: 359.618	Negative charged surface: 209.042	Volume: 312.625
Hydrophobic surface: 489.268	Hydrophilic surface: 84.646

Pharmacophoric Properties
Hydrogen bond donors: 0	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.