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COMGENEX-ZINC06690718

 MMsINC code: MMs01186212
Type: Neutral
Formula: C20H23Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1Cn1ccnc1CN(C(=O)C1CC1)CC1OCCC1
InChI:   InChI=1/C20H23Cl2N3O2/c21-16-6-5-15(18(22)10-16)11-24-8-7-23-19(24)13-25(20(26)14-3-4-14)12-17-2-1-9-27-17/h5-8,10,14,17H,1-4,9,11-13H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=79.6888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.329 g/mol  logS: -3.99543  SlogP: 4.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163098  Sterimol/B1: 3.00465  Sterimol/B2: 4.13126  Sterimol/B3: 5.61232
  Sterimol/B4: 8.39072  Sterimol/L: 14.6983 
 
 Surface and Volume Properties
  Accessible surface: 639.952  Positive charged surface: 382.82  Negative charged surface: 257.132  Volume: 376.75
  Hydrophobic surface: 550.725  Hydrophilic surface: 89.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.