MMsINC Database Search


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MMsINC code: MMs02902062

Type: Ionized
Formula: C₁₂H₁₇ClN+

SMILES:

ClC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C12H16ClN/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7557 kcal/mol

Physical Properties
Molecular Weight: 210.728 g/mol	logS: -2.5496	SlogP: 2.159	Reactive groups: 0

Topological Properties
Globularity: 0.153912	Sterimol/B1: 2.91307	Sterimol/B2: 3.68219	Sterimol/B3: 3.99219
Sterimol/B4: 4.20656	Sterimol/L: 13.3922

Surface and Volume Properties
Accessible surface: 431.602	Positive charged surface: 274.227	Negative charged surface: 157.375	Volume: 219.875
Hydrophobic surface: 347.121	Hydrophilic surface: 84.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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:

MMs02902061
PUBCHEM-ZINC02566483