MMsINC Database Search


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MMsINC code: MMs02344057

Type: Tautomer
Formula: C₁₂H₁₇N

SMILES:

NC1(CCCCC1)c1ccccc1

InChI:

InChI=1/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6871 kcal/mol

Physical Properties
Molecular Weight: 175.275 g/mol	logS: -2.52094	SlogP: 3.1162	Reactive groups: 0

Topological Properties
Globularity: 0.162523	Sterimol/B1: 3.20516	Sterimol/B2: 3.53674	Sterimol/B3: 3.61124
Sterimol/B4: 3.93723	Sterimol/L: 12.0735

Surface and Volume Properties
Accessible surface: 381.61	Positive charged surface: 262.049	Negative charged surface: 119.561	Volume: 195.375
Hydrophobic surface: 345.824	Hydrophilic surface: 35.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02344056
NCID-ZINC01718765