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CHEMBRIDGE-ZINC04833928

 MMsINC code: MMs00795976
Type: Neutral
Formula: C18H21Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1OCC(O)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H21Cl2N3O2/c19-14-4-5-17(16(20)11-14)25-13-15(24)12-22-7-9-23(10-8-22)18-3-1-2-6-21-18/h1-6,11,15,24H,7-10,12-13H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=141.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.291 g/mol  logS: -3.5229  SlogP: 2.9503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239473  Sterimol/B1: 3.40137  Sterimol/B2: 3.45671  Sterimol/B3: 3.54752
  Sterimol/B4: 5.55761  Sterimol/L: 21.5551 
 
 Surface and Volume Properties
  Accessible surface: 650.648  Positive charged surface: 390.937  Negative charged surface: 259.71  Volume: 345.625
  Hydrophobic surface: 584.883  Hydrophilic surface: 65.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00795977
CHEMBRIDGE-ZINC04833928