MMsINC Database Search


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MMsINC code: MMs03209965

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

n1(c2c(cccc2)cc1)CC=C(C)C

InChI:

InChI=1/C13H15N/c1-11(2)7-9-14-10-8-12-5-3-4-6-13(12)14/h3-8,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1862 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -2.72582	SlogP: 3.8739	Reactive groups: 0

Topological Properties
Globularity: 0.0989808	Sterimol/B1: 2.77944	Sterimol/B2: 3.83351	Sterimol/B3: 4.09738
Sterimol/B4: 4.83389	Sterimol/L: 12.7303

Surface and Volume Properties
Accessible surface: 422.072	Positive charged surface: 247.724	Negative charged surface: 168.914	Volume: 209.875
Hydrophobic surface: 384.625	Hydrophilic surface: 37.447

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