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COMGENEX-ZINC06869821

 MMsINC code: MMs01218067
Type: Neutral
Formula: C21H24FN3O2
SMILES:   Fc1ccc(cc1)CN(CC1ON=C(C1)c1ccc(cc1)C)C(=O)NCC
InChI:   InChI=1/C21H24FN3O2/c1-3-23-21(26)25(13-16-6-10-18(22)11-7-16)14-19-12-20(24-27-19)17-8-4-15(2)5-9-17/h4-11,19H,3,12-14H2,1-2H3,(H,23,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=49.4506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.44 g/mol  logS: -4.71991  SlogP: 4.12522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459811  Sterimol/B1: 2.48527  Sterimol/B2: 2.55293  Sterimol/B3: 4.95065
  Sterimol/B4: 9.71421  Sterimol/L: 19.0033 
 
 Surface and Volume Properties
  Accessible surface: 653.384  Positive charged surface: 402.907  Negative charged surface: 250.477  Volume: 360.125
  Hydrophobic surface: 570.62  Hydrophilic surface: 82.764
 
 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.