MMsINC Database Search


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MMsINC code: MMs00009245

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

N#CC1(CCCC1)c1ccccc1

InChI:

InChI=1/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4194 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -3.12922	SlogP: 3.02198	Reactive groups: 0

Topological Properties
Globularity: 0.142286	Sterimol/B1: 3.0372	Sterimol/B2: 3.58692	Sterimol/B3: 3.88876
Sterimol/B4: 4.72267	Sterimol/L: 11.007

Surface and Volume Properties
Accessible surface: 379.342	Positive charged surface: 216.96	Negative charged surface: 162.383	Volume: 187.25
Hydrophobic surface: 323.436	Hydrophilic surface: 55.906

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.