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COMGENEX-ZINC06872810

 MMsINC code: MMs01219646
Type: Neutral
Formula: C21H24FN3O2
SMILES:   Fc1ccc(cc1)CN(CC1ON=C(C1)c1ccccc1)C(=O)NC(C)C
InChI:   InChI=1/C21H24FN3O2/c1-15(2)23-21(26)25(13-16-8-10-18(22)11-9-16)14-19-12-20(24-27-19)17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,23,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=50.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.44 g/mol  logS: -4.5732  SlogP: 4.2053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596173  Sterimol/B1: 2.55294  Sterimol/B2: 3.1353  Sterimol/B3: 4.24994
  Sterimol/B4: 9.76383  Sterimol/L: 18.0693 
 
 Surface and Volume Properties
  Accessible surface: 653.08  Positive charged surface: 390.297  Negative charged surface: 262.783  Volume: 362.875
  Hydrophobic surface: 556.718  Hydrophilic surface: 96.362
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.