MMsINC Database Search


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MMsINC code: MMs00334116

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N1C2C(CCCC2)c2cc(ccc12)C

InChI:

InChI=1/C13H17N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h6-8,10,12,14H,2-5H2,1H3/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3217 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -2.98306	SlogP: 3.44672	Reactive groups: 0

Topological Properties
Globularity: 0.0852611	Sterimol/B1: 2.97967	Sterimol/B2: 3.08687	Sterimol/B3: 3.34814
Sterimol/B4: 5.37827	Sterimol/L: 12.3175

Surface and Volume Properties
Accessible surface: 406.155	Positive charged surface: 294.328	Negative charged surface: 111.827	Volume: 203.125
Hydrophobic surface: 383.213	Hydrophilic surface: 22.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.