MMsINC Database Search


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MMsINC code: MMs03156264

Type: Ionized
Formula: C₁₁H₁₄Cl₂N+

SMILES:

Clc1cc(Cl)ccc1C[NH+]1CCCC1

InChI:

InChI=1/C11H13Cl2N/c12-10-4-3-9(11(13)7-10)8-14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.045 kcal/mol

Physical Properties
Molecular Weight: 231.146 g/mol	logS: -3.2529	SlogP: 2.4385	Reactive groups: 0

Topological Properties
Globularity: 0.13467	Sterimol/B1: 2.41027	Sterimol/B2: 3.1819	Sterimol/B3: 3.54179
Sterimol/B4: 5.90153	Sterimol/L: 13.522

Surface and Volume Properties
Accessible surface: 425.172	Positive charged surface: 240.242	Negative charged surface: 184.93	Volume: 215.375
Hydrophobic surface: 405.297	Hydrophilic surface: 19.875

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:

MMs03156263
PUBCHEM-ZINC04685297