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COMGENEX-ZINC06714008

MMsINC code: MMs01192607

Type: Neutral
Formula: C25H29FN2O2
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CC(OC(C1)C)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H29FN2O2/c1-4-27-16-23(21-10-5-6-11-24(21)27)22(19-8-7-9-20(26)12-19)13-25(29)28-14-17(2)30-18(3)15-28/h5-12,16-18,22H,4,13-15H2,1-3H3/t17-,18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.517 g/mol  logS: -4.76287  SlogP: 5.2245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229223  Sterimol/B1: 2.34544  Sterimol/B2: 4.5177  Sterimol/B3: 7.57772
  Sterimol/B4: 7.75174  Sterimol/L: 15.422 
 
 Surface and Volume Properties
  Accessible surface: 692.209  Positive charged surface: 445.344  Negative charged surface: 243.139  Volume: 408.125
  Hydrophobic surface: 597.887  Hydrophilic surface: 94.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.