MMsINC Database Search


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MMsINC code: MMs03216929

Type: Neutral
Formula: C₁₃H₁₃N

SMILES:

n1cc(C)c(cc1)Cc1ccccc1

InChI:

InChI=1/C13H13N/c1-11-10-14-8-7-13(11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3218 kcal/mol

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -2.40359	SlogP: 2.98079	Reactive groups: 0

Topological Properties
Globularity: 0.157907	Sterimol/B1: 2.19237	Sterimol/B2: 3.33234	Sterimol/B3: 3.34492
Sterimol/B4: 6.31011	Sterimol/L: 11.1753

Surface and Volume Properties
Accessible surface: 389.799	Positive charged surface: 256.862	Negative charged surface: 132.937	Volume: 199.125
Hydrophobic surface: 374.452	Hydrophilic surface: 15.347

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.