MMsINC Database Search


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MMsINC code: MMs02277118

Type: Neutral
Formula: C₁₁H₁₇ClN+

SMILES:

Clc1ccc(cc1)C[N+](CC)(C)C

InChI:

InChI=1/C11H17ClN/c1-4-13(2,3)9-10-5-7-11(12)8-6-10/h5-8H,4,9H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5497 kcal/mol

Physical Properties
Molecular Weight: 198.717 g/mol	logS: -2.18745	SlogP: 3.2027	Reactive groups: 0

Topological Properties
Globularity: 0.135076	Sterimol/B1: 2.57866	Sterimol/B2: 3.61854	Sterimol/B3: 3.61888
Sterimol/B4: 3.80253	Sterimol/L: 13.4605

Surface and Volume Properties
Accessible surface: 400.474	Positive charged surface: 257.422	Negative charged surface: 143.052	Volume: 208.5
Hydrophobic surface: 339.407	Hydrophilic surface: 61.067

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

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Ions/Tautomers related molecules: no related molecules available.