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COMGENEX-ZINC04920308

 MMsINC code: MMs01168936
Type: Neutral
Formula: C23H27F2N3O2
SMILES:   Fc1cc(F)ccc1CN(CC1ON=C(C1)c1ccc(cc1)C)C(=O)NC(C)(C)C
InChI:   InChI=1/C23H27F2N3O2/c1-15-5-7-16(8-6-15)21-12-19(30-27-21)14-28(22(29)26-23(2,3)4)13-17-9-10-18(24)11-20(17)25/h5-11,19H,12-14H2,1-4H3,(H,26,29)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=66.7471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.484 g/mol  logS: -5.66931  SlogP: 5.04292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723124  Sterimol/B1: 3.31534  Sterimol/B2: 4.02669  Sterimol/B3: 6.27832
  Sterimol/B4: 6.69736  Sterimol/L: 18.22 
 
 Surface and Volume Properties
  Accessible surface: 703.027  Positive charged surface: 415.783  Negative charged surface: 287.244  Volume: 397.125
  Hydrophobic surface: 596.656  Hydrophilic surface: 106.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.