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MMsINC code: MMs02461863

Type: Tautomer
Formula: C₁₄H₁₉Cl₂N

SMILES:

ClCCN(CCCl)C1CCCc2c1cccc2

InChI:

InChI=1/C14H19Cl2N/c15-8-10-17(11-9-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-2,4,6,14H,3,5,7-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4939 kcal/mol

Physical Properties
Molecular Weight: 272.219 g/mol	logS: -3.68775	SlogP: 3.93907	Reactive groups: 1

Topological Properties
Globularity: 0.287813	Sterimol/B1: 3.01233	Sterimol/B2: 3.23384	Sterimol/B3: 5.85792
Sterimol/B4: 6.66568	Sterimol/L: 12.5261

Surface and Volume Properties
Accessible surface: 484.832	Positive charged surface: 257.103	Negative charged surface: 227.73	Volume: 261.875
Hydrophobic surface: 339.347	Hydrophilic surface: 145.485

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

search links for this molecule:

Parent related molecule:

MMs02461862
NCID-ZINC05437269