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MMsINC code: MMs03216336

Type: Neutral
Formula: C₁₄H₂₀Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1cc(CC(N)C(O)=O)c(cc1)C

InChI:

InChI=1/C14H20Cl2N2O2/c1-10-2-3-12(18(6-4-15)7-5-16)8-11(10)9-13(17)14(19)20/h2-3,8,13H,4-7,9,17H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0228 kcal/mol

Physical Properties
Molecular Weight: 319.232 g/mol	logS: -3.039	SlogP: 2.23339	Reactive groups: 1

Topological Properties
Globularity: 0.0772424	Sterimol/B1: 2.53253	Sterimol/B2: 2.89384	Sterimol/B3: 3.43003
Sterimol/B4: 8.97843	Sterimol/L: 15.137

Surface and Volume Properties
Accessible surface: 544.333	Positive charged surface: 285.775	Negative charged surface: 258.558	Volume: 292.625
Hydrophobic surface: 262.058	Hydrophilic surface: 282.275

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.