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ASINEX-ZINC00725885

 MMsINC code: MMs00154060
Type: Neutral
Formula: C18H19Cl3N2O2
SMILES:   ClC(Cl)(Cl)C(NC(=O)c1c2c(ccc1)cccc2)NCC1OCCC1
InChI:   InChI=1/C18H19Cl3N2O2/c19-18(20,21)17(22-11-13-7-4-10-25-13)23-16(24)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13,17,22H,4,7,10-11H2,(H,23,24)/t13-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=101.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.721 g/mol  logS: -6.15934  SlogP: 4.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968929  Sterimol/B1: 2.29114  Sterimol/B2: 4.15519  Sterimol/B3: 4.63847
  Sterimol/B4: 8.51492  Sterimol/L: 16.3784 
 
 Surface and Volume Properties
  Accessible surface: 633.522  Positive charged surface: 304.829  Negative charged surface: 317.623  Volume: 351.125
  Hydrophobic surface: 450.805  Hydrophilic surface: 182.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.