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MMsINC code: MMs02856081

Type: Neutral
Formula: C₁₂H₁₇Cl₂N

SMILES:

ClCCN(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/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6627 kcal/mol

Physical Properties
Molecular Weight: 246.181 g/mol	logS: -3.1141	SlogP: 3.6227	Reactive groups: 1

Topological Properties
Globularity: 0.204617	Sterimol/B1: 2.30531	Sterimol/B2: 2.48741	Sterimol/B3: 4.38001
Sterimol/B4: 8.1132	Sterimol/L: 13.0949

Surface and Volume Properties
Accessible surface: 462.559	Positive charged surface: 225.521	Negative charged surface: 237.039	Volume: 237.625
Hydrophobic surface: 298.958	Hydrophilic surface: 163.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02856082
PUBCHEM-ZINC02020774