MMsINC Database Search


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MMsINC code: MMs00008710

Type: Neutral
Formula: C₁₃H₁₃N

SMILES:

N(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0145 kcal/mol

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -2.94924	SlogP: 3.5651	Reactive groups: 0

Topological Properties
Globularity: 0.0876967	Sterimol/B1: 3.50806	Sterimol/B2: 3.61645	Sterimol/B3: 3.6282
Sterimol/B4: 3.94009	Sterimol/L: 14.186

Surface and Volume Properties
Accessible surface: 420.305	Positive charged surface: 240.765	Negative charged surface: 179.54	Volume: 202.875
Hydrophobic surface: 402.19	Hydrophilic surface: 18.115

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