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COMGENEX-ZINC06690717

 MMsINC code: MMs01186211
Type: Neutral
Formula: C21H25Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1Cn1ccnc1CN(C(=O)C1CCC1)CC1OCCC1
InChI:   InChI=1/C21H25Cl2N3O2/c22-17-7-6-16(19(23)11-17)12-25-9-8-24-20(25)14-26(13-18-5-2-10-28-18)21(27)15-3-1-4-15/h6-9,11,15,18H,1-5,10,12-14H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=77.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.356 g/mol  logS: -4.51065  SlogP: 5.0787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832446  Sterimol/B1: 2.78722  Sterimol/B2: 5.13912  Sterimol/B3: 5.37175
  Sterimol/B4: 6.22805  Sterimol/L: 18.3195 
 
 Surface and Volume Properties
  Accessible surface: 668.121  Positive charged surface: 309.305  Negative charged surface: 217.389  Volume: 390.125
  Hydrophobic surface: 625.24  Hydrophilic surface: 42.881
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.