MMsINC Database Search


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MMsINC code: MMs00809605

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)Cc1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.219 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.15794	SlogP: 3.15477	Reactive groups: 0

Topological Properties
Globularity: 0.0434448	Sterimol/B1: 3.54328	Sterimol/B2: 3.62719	Sterimol/B3: 3.62725
Sterimol/B4: 5.59406	Sterimol/L: 20.4235

Surface and Volume Properties
Accessible surface: 613.606	Positive charged surface: 363.353	Negative charged surface: 239.181	Volume: 323.875
Hydrophobic surface: 496.72	Hydrophilic surface: 116.886

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.