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MMsINC code: MMs00829450

Type: Neutral
Formula: C₁₂H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CCN(CC1)C

InChI:

InChI=1/C12H14Cl2N2O/c1-15-4-6-16(7-5-15)12(17)10-3-2-9(13)8-11(10)14/h2-3,8H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5913 kcal/mol

Physical Properties
Molecular Weight: 273.163 g/mol	logS: -2.94033	SlogP: 2.381	Reactive groups: 0

Topological Properties
Globularity: 0.133055	Sterimol/B1: 2.6609	Sterimol/B2: 3.2277	Sterimol/B3: 4.15355
Sterimol/B4: 5.47669	Sterimol/L: 14.1615

Surface and Volume Properties
Accessible surface: 465.958	Positive charged surface: 274.55	Negative charged surface: 191.409	Volume: 241.125
Hydrophobic surface: 437.696	Hydrophilic surface: 28.262

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

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Ions/Tautomers related molecules

MMs00829451
CHEMDIV-ZINC00035369