MMsINC Database Search


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MMsINC code: MMs02389499

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

n1ccccc1CC1CCc2c1cccc2

InChI:

InChI=1/C15H15N/c1-2-7-15-12(5-1)8-9-13(15)11-14-6-3-4-10-16-14/h1-7,10,13H,8-9,11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9909 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -3.03116	SlogP: 3.35404	Reactive groups: 0

Topological Properties
Globularity: 0.0695442	Sterimol/B1: 2.57679	Sterimol/B2: 2.71937	Sterimol/B3: 3.30436
Sterimol/B4: 7.04962	Sterimol/L: 12.0869

Surface and Volume Properties
Accessible surface: 425.916	Positive charged surface: 274.367	Negative charged surface: 151.549	Volume: 223.625
Hydrophobic surface: 423.871	Hydrophilic surface: 2.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.