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COMGENEX-ZINC06837488

 MMsINC code: MMs01215773
Type: Neutral
Formula: C24H23FN2O2
SMILES:   Fc1cc(ccc1)C(CC(=O)NCc1occc1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C24H23FN2O2/c1-2-16-6-4-10-20-22(15-27-24(16)20)21(17-7-3-8-18(25)12-17)13-23(28)26-14-19-9-5-11-29-19/h3-12,15,21,27H,2,13-14H2,1H3,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.458 g/mol  logS: -5.8969  SlogP: 5.56717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117255  Sterimol/B1: 3.06983  Sterimol/B2: 3.14751  Sterimol/B3: 6.33526
  Sterimol/B4: 9.62396  Sterimol/L: 17.9944 
 
 Surface and Volume Properties
  Accessible surface: 681.594  Positive charged surface: 384.901  Negative charged surface: 292.538  Volume: 380.375
  Hydrophobic surface: 576.173  Hydrophilic surface: 105.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.