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MMsINC code: MMs02487031

Type: Tautomer
Formula: C₁₃H₁₇Cl₂N

SMILES:

ClCC1N(CCCl)C(CC1)c1ccccc1

InChI:

InChI=1/C13H17Cl2N/c14-8-9-16-12(10-15)6-7-13(16)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1191 kcal/mol

Physical Properties
Molecular Weight: 258.192 g/mol	logS: -3.33927	SlogP: 3.7652	Reactive groups: 1

Topological Properties
Globularity: 0.239962	Sterimol/B1: 3.86712	Sterimol/B2: 3.92943	Sterimol/B3: 4.64258
Sterimol/B4: 6.43741	Sterimol/L: 11.9603

Surface and Volume Properties
Accessible surface: 460.606	Positive charged surface: 239.138	Negative charged surface: 221.468	Volume: 246.625
Hydrophobic surface: 326.431	Hydrophilic surface: 134.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02487030
NCID-ZINC05706368