MMsINC Database Search


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MMsINC code: MMs02823698

Type: Neutral
Formula: C₁₂H₁₁N

SMILES:

n1cc(ccc1-c1ccccc1)C

InChI:

InChI=1/C12H11N/c1-10-7-8-12(13-9-10)11-5-3-2-4-6-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3746 kcal/mol

Physical Properties
Molecular Weight: 169.227 g/mol	logS: -2.68239	SlogP: 3.05702	Reactive groups: 0

Topological Properties
Globularity: 0.00679414	Sterimol/B1: 2.10269	Sterimol/B2: 2.51218	Sterimol/B3: 3.56575
Sterimol/B4: 3.70806	Sterimol/L: 13.0157

Surface and Volume Properties
Accessible surface: 386.085	Positive charged surface: 224.887	Negative charged surface: 155.606	Volume: 184.375
Hydrophobic surface: 372.439	Hydrophilic surface: 13.646

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.