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COMGENEX-ZINC06690667

 MMsINC code: MMs01186150
Type: Neutral
Formula: C20H26F2N4O2
SMILES:   Fc1cc(ccc1F)Cn1ccnc1CN(CC1OCCC1)C(=O)NC(C)C
InChI:   InChI=1/C20H26F2N4O2/c1-14(2)24-20(27)26(12-16-4-3-9-28-16)13-19-23-7-8-25(19)11-15-5-6-17(21)18(22)10-15/h5-8,10,14,16H,3-4,9,11-13H2,1-2H3,(H,24,27)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=52.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.45 g/mol  logS: -3.30359  SlogP: 3.8414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107123  Sterimol/B1: 3.98584  Sterimol/B2: 4.1436  Sterimol/B3: 5.66462
  Sterimol/B4: 6.7853  Sterimol/L: 16.5967 
 
 Surface and Volume Properties
  Accessible surface: 644.506  Positive charged surface: 430.58  Negative charged surface: 213.926  Volume: 372
  Hydrophobic surface: 542.107  Hydrophilic surface: 102.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.