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COMGENEX-ZINC06723476

 MMsINC code: MMs01194182
Type: Neutral
Formula: C20H25Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1Cn1ccnc1CN(CC1OCCC1)C(=O)C(C)C
InChI:   InChI=1/C20H25Cl2N3O2/c1-14(2)20(26)25(12-17-4-3-9-27-17)13-19-23-7-8-24(19)11-15-5-6-16(21)10-18(15)22/h5-8,10,14,17H,3-4,9,11-13H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=78.6181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.345 g/mol  logS: -4.09747  SlogP: 4.9346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159791  Sterimol/B1: 2.60816  Sterimol/B2: 3.78796  Sterimol/B3: 6.44684
  Sterimol/B4: 8.05714  Sterimol/L: 16.6277 
 
 Surface and Volume Properties
  Accessible surface: 666.033  Positive charged surface: 402.945  Negative charged surface: 263.089  Volume: 380.375
  Hydrophobic surface: 574.921  Hydrophilic surface: 91.112
 
 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.