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COMGENEX-ZINC04780604

 MMsINC code: MMs01159671
Type: Neutral
Formula: C25H27FN2O2
SMILES:   Fc1ccccc1-n1c(cc(C(=O)NC2CCCCC2)c1C)-c1cc(OC)ccc1
InChI:   InChI=1/C25H27FN2O2/c1-17-21(25(29)27-19-10-4-3-5-11-19)16-24(18-9-8-12-20(15-18)30-2)28(17)23-14-7-6-13-22(23)26/h6-9,12-16,19H,3-5,10-11H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.501 g/mol  logS: -6.21717  SlogP: 5.66292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465145  Sterimol/B1: 2.04245  Sterimol/B2: 3.52114  Sterimol/B3: 3.96878
  Sterimol/B4: 9.2179  Sterimol/L: 19.134 
 
 Surface and Volume Properties
  Accessible surface: 695.434  Positive charged surface: 462.991  Negative charged surface: 232.443  Volume: 401.5
  Hydrophobic surface: 654.145  Hydrophilic surface: 41.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.