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PUBCHEM-ZINC03689642

 MMsINC code: MMs03043206
Type: Neutral
Formula: C20H19Cl2N3O
SMILES:   Clc1cc(Cl)ccc1Cc1nn(c2NCCc12)-c1ccccc1OCC
InChI:   InChI=1/C20H19Cl2N3O/c1-2-26-19-6-4-3-5-18(19)25-20-15(9-10-23-20)17(24-25)11-13-7-8-14(21)12-16(13)22/h3-8,12,23H,2,9-11H2,1H3

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Potential Energy
Epot(MMFF94)=176.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.298 g/mol  logS: -5.6324  SlogP: 5.13654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119399  Sterimol/B1: 2.38442  Sterimol/B2: 2.80208  Sterimol/B3: 5.89223
  Sterimol/B4: 10.0272  Sterimol/L: 15.0893 
 
 Surface and Volume Properties
  Accessible surface: 596.492  Positive charged surface: 346.742  Negative charged surface: 249.75  Volume: 352.125
  Hydrophobic surface: 538.497  Hydrophilic surface: 57.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.