MMsINC Database Search


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MMsINC code: MMs02375067

Type: Tautomer
Formula: C₁₃H₁₈ClN

SMILES:

ClCC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C13H18ClN/c14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h1-5,12H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3372 kcal/mol

Physical Properties
Molecular Weight: 223.747 g/mol	logS: -2.65032	SlogP: 3.4038	Reactive groups: 1

Topological Properties
Globularity: 0.127142	Sterimol/B1: 3.02653	Sterimol/B2: 3.79987	Sterimol/B3: 3.99493
Sterimol/B4: 4.9494	Sterimol/L: 13.202

Surface and Volume Properties
Accessible surface: 450.006	Positive charged surface: 288.284	Negative charged surface: 161.721	Volume: 230.75
Hydrophobic surface: 379.369	Hydrophilic surface: 70.637

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

search links for this molecule:

Parent related molecule:

MMs02375066
NCID-ZINC01865794