MMsINC Database Search


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MMsINC code: MMs00315050

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(\N=C(/N)\c1ncccc1)C(=O)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.08 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.52694	SlogP: 3.0772	Reactive groups: 0

Topological Properties
Globularity: 0.103137	Sterimol/B1: 2.39845	Sterimol/B2: 3.23522	Sterimol/B3: 5.18157
Sterimol/B4: 8.79899	Sterimol/L: 15.9679

Surface and Volume Properties
Accessible surface: 605.959	Positive charged surface: 360.981	Negative charged surface: 244.979	Volume: 320.625
Hydrophobic surface: 498.515	Hydrophilic surface: 107.444

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.