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COMGENEX-ZINC06690397

 MMsINC code: MMs01185757
Type: Neutral
Formula: C20H24F3N3O2
SMILES:   FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(CC1OCCC1)C(=O)CC
InChI:   InChI=1/C20H24F3N3O2/c1-2-19(27)26(13-17-4-3-11-28-17)14-18-24-9-10-25(18)12-15-5-7-16(8-6-15)20(21,22)23/h5-10,17H,2-4,11-14H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=86.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.425 g/mol  logS: -3.48367  SlogP: 4.7121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108834  Sterimol/B1: 3.10282  Sterimol/B2: 4.22986  Sterimol/B3: 4.96306
  Sterimol/B4: 8.04318  Sterimol/L: 16.32 
 
 Surface and Volume Properties
  Accessible surface: 639.045  Positive charged surface: 392.12  Negative charged surface: 246.924  Volume: 362.875
  Hydrophobic surface: 450.514  Hydrophilic surface: 188.531
 
 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.