MMsINC Database Search


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MMsINC code: MMs00447816

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

[nH]1c2CCC(Cc2c2c1cccc2)C

InChI:

InChI=1/C13H15N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-5,9,14H,6-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2016 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -3.27881	SlogP: 3.29264	Reactive groups: 0

Topological Properties
Globularity: 0.0411529	Sterimol/B1: 2.78053	Sterimol/B2: 2.82774	Sterimol/B3: 3.05815
Sterimol/B4: 5.52274	Sterimol/L: 12.7548

Surface and Volume Properties
Accessible surface: 395.03	Positive charged surface: 275.038	Negative charged surface: 115.193	Volume: 199.25
Hydrophobic surface: 346.389	Hydrophilic surface: 48.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.