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COMGENEX-ZINC04367641

 MMsINC code: MMs01132752
Type: Neutral
Formula: C25H29FN2O2
SMILES:   Fc1ccccc1-n1c(cc(C(=O)NCCCCCC)c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C25H29FN2O2/c1-4-5-6-9-16-27-25(29)21-17-24(19-12-14-20(30-3)15-13-19)28(18(21)2)23-11-8-7-10-22(23)26/h7-8,10-15,17H,4-6,9,16H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.517 g/mol  logS: -6.82067  SlogP: 5.91052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253283  Sterimol/B1: 3.53267  Sterimol/B2: 3.95714  Sterimol/B3: 6.35153
  Sterimol/B4: 7.16507  Sterimol/L: 20.6283 
 
 Surface and Volume Properties
  Accessible surface: 745.702  Positive charged surface: 505.427  Negative charged surface: 240.275  Volume: 414.25
  Hydrophobic surface: 669.233  Hydrophilic surface: 76.469
 
 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.