MMsINC Database Search


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MMsINC code: MMs02310807

Type: Neutral
Formula: C₁₃H₁₃N

SMILES:

n1ccccc1CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3178 kcal/mol

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -2.14406	SlogP: 2.86674	Reactive groups: 0

Topological Properties
Globularity: 0.0411241	Sterimol/B1: 2.77176	Sterimol/B2: 3.10083	Sterimol/B3: 3.49471
Sterimol/B4: 3.82951	Sterimol/L: 14.1847

Surface and Volume Properties
Accessible surface: 416.084	Positive charged surface: 256.227	Negative charged surface: 159.857	Volume: 201.125
Hydrophobic surface: 409.263	Hydrophilic surface: 6.821

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.