MMsINC Database Search


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MMsINC code: MMs00002576

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

OC(c1ccccc1)(c1ccccc1)c1ccncc1

InChI:

InChI=1/C18H15NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-14,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.274 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -3.43356	SlogP: 3.6773	Reactive groups: 0

Topological Properties
Globularity: 0.402464	Sterimol/B1: 2.63218	Sterimol/B2: 3.38437	Sterimol/B3: 4.55847
Sterimol/B4: 7.91546	Sterimol/L: 11.7061

Surface and Volume Properties
Accessible surface: 485.189	Positive charged surface: 297.481	Negative charged surface: 187.708	Volume: 266.25
Hydrophobic surface: 447.792	Hydrophilic surface: 37.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.