MMsINC Database Search


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MMsINC code: MMs00600757

Type: Neutral
Formula: C₁₂H₁₄ClN₂+

SMILES:

Clc1cc(ccc1)Cn1cc[n+](C)c1C

InChI:

InChI=1/C12H14ClN2/c1-10-14(2)6-7-15(10)9-11-4-3-5-12(13)8-11/h3-8H,9H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4889 kcal/mol

Physical Properties
Molecular Weight: 221.711 g/mol	logS: -2.24721	SlogP: 2.94832	Reactive groups: 0

Topological Properties
Globularity: 0.158697	Sterimol/B1: 2.22332	Sterimol/B2: 3.23928	Sterimol/B3: 4.03079
Sterimol/B4: 6.07806	Sterimol/L: 12.4145

Surface and Volume Properties
Accessible surface: 431.885	Positive charged surface: 289.59	Negative charged surface: 142.295	Volume: 221.25
Hydrophobic surface: 355.923	Hydrophilic surface: 75.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.