MMsINC Database Search


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MMsINC code: MMs02768943

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

n1c2c(cc(cc2)C)c(cc1)C

InChI:

InChI=1/C11H11N/c1-8-3-4-11-10(7-8)9(2)5-6-12-11/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8519 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -2.92126	SlogP: 2.85164	Reactive groups: 0

Topological Properties
Globularity: 0.024286	Sterimol/B1: 2.10349	Sterimol/B2: 2.51249	Sterimol/B3: 3.16824
Sterimol/B4: 5.52443	Sterimol/L: 10.7705

Surface and Volume Properties
Accessible surface: 357.08	Positive charged surface: 221.987	Negative charged surface: 129.783	Volume: 169.5
Hydrophobic surface: 335.995	Hydrophilic surface: 21.085

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.