MMsINC Database Search


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MMsINC code: MMs02856084

Type: Ionized
Formula: C₁₂H₁₈Cl₂N+

SMILES:

ClCC[NH+](C(C)c1ccccc1)CCCl

InChI:

InChI=1/C12H17Cl2N/c1-11(12-5-3-2-4-6-12)15(9-7-13)10-8-14/h2-6,11H,7-10H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9856 kcal/mol

Physical Properties
Molecular Weight: 247.189 g/mol	logS: -3.08971	SlogP: 2.2056	Reactive groups: 1

Topological Properties
Globularity: 0.209224	Sterimol/B1: 2.16177	Sterimol/B2: 3.19554	Sterimol/B3: 4.18618
Sterimol/B4: 8.50145	Sterimol/L: 13.4482

Surface and Volume Properties
Accessible surface: 470.076	Positive charged surface: 238.494	Negative charged surface: 231.581	Volume: 247.5
Hydrophobic surface: 301.851	Hydrophilic surface: 168.225

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

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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Parent related molecule:

MMs02856083
PUBCHEM-ZINC02020775