MMsINC Database Search


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MMsINC code: MMs00008446

Type: Neutral
Formula: C₁₂H₁₁N

SMILES:

n1cc(ccc1)Cc1ccccc1

InChI:

InChI=1/C12H11N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7253 kcal/mol

Physical Properties
Molecular Weight: 169.227 g/mol	logS: -1.92967	SlogP: 2.67237	Reactive groups: 0

Topological Properties
Globularity: 0.154043	Sterimol/B1: 2.31896	Sterimol/B2: 3.59038	Sterimol/B3: 4.00671
Sterimol/B4: 4.54366	Sterimol/L: 11.6452

Surface and Volume Properties
Accessible surface: 377.456	Positive charged surface: 241.754	Negative charged surface: 135.702	Volume: 182.125
Hydrophobic surface: 361.45	Hydrophilic surface: 16.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.