MMsINC Database Search


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MMsINC code: MMs02317439

Type: Neutral
Formula: C₉H₁₄ClN₂+

SMILES:

Clc1ccccc1C[N+](N)(C)C

InChI:

InChI=1/C9H14ClN2/c1-12(2,11)7-8-5-3-4-6-9(8)10/h3-6H,7,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4955 kcal/mol

Physical Properties
Molecular Weight: 185.678 g/mol	logS: -1.94616	SlogP: 2.0565	Reactive groups: 0

Topological Properties
Globularity: 0.139598	Sterimol/B1: 2.97535	Sterimol/B2: 3.37714	Sterimol/B3: 3.38154
Sterimol/B4: 4.94798	Sterimol/L: 10.9993

Surface and Volume Properties
Accessible surface: 361.477	Positive charged surface: 240.092	Negative charged surface: 121.385	Volume: 184.25
Hydrophobic surface: 287.404	Hydrophilic surface: 74.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.