MMsINC Database Search


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MMsINC code: MMs00798716

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(CCOc1ccc(cc1)C#N)c1c2ncccc2ccc1

InChI:

InChI=1/C18H14N2O2/c19-13-14-6-8-16(9-7-14)21-11-12-22-17-5-1-3-15-4-2-10-20-18(15)17/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8793 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.21945	SlogP: 3.56428	Reactive groups: 0

Topological Properties
Globularity: 0.0398256	Sterimol/B1: 2.4491	Sterimol/B2: 3.0307	Sterimol/B3: 3.68633
Sterimol/B4: 7.1458	Sterimol/L: 18.0249

Surface and Volume Properties
Accessible surface: 557.85	Positive charged surface: 337.613	Negative charged surface: 214.701	Volume: 283.375
Hydrophobic surface: 452.837	Hydrophilic surface: 105.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.