MMsINC Database Search


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MMsINC code: MMs00021366

Type: Neutral
Formula: C₁₃H₁₃N

SMILES:

Nc1cc(ccc1)Cc1ccccc1

InChI:

InChI=1/C13H13N/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1248 kcal/mol

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -3.22214	SlogP: 2.85957	Reactive groups: 0

Topological Properties
Globularity: 0.135147	Sterimol/B1: 2.13687	Sterimol/B2: 3.54523	Sterimol/B3: 4.67961
Sterimol/B4: 4.78621	Sterimol/L: 11.7021

Surface and Volume Properties
Accessible surface: 406.32	Positive charged surface: 247.463	Negative charged surface: 158.856	Volume: 198.875
Hydrophobic surface: 344.803	Hydrophilic surface: 61.517

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.