MMsINC Database Search


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MMsINC code: MMs03236978

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

n1ccc2c(cccc2)c1CCCC

InChI:

InChI=1/C13H15N/c1-2-3-8-13-12-7-5-4-6-11(12)9-10-14-13/h4-7,9-10H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2781 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -3.55022	SlogP: 3.57737	Reactive groups: 0

Topological Properties
Globularity: 0.0764818	Sterimol/B1: 2.11643	Sterimol/B2: 4.04401	Sterimol/B3: 4.44766
Sterimol/B4: 5.57695	Sterimol/L: 12.7651

Surface and Volume Properties
Accessible surface: 415.981	Positive charged surface: 275.891	Negative charged surface: 130.579	Volume: 203.75
Hydrophobic surface: 382.752	Hydrophilic surface: 33.229

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.