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COMGENEX-ZINC06777327

 MMsINC code: MMs01209666
Type: Neutral
Formula: C25H29FN2O3
SMILES:   Fc1ccc(cc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H29FN2O3/c1-17-12-14-25(15-13-17)28(24(30)20-8-10-21(26)11-9-20)22(16-31-25)23(29)27-18(2)19-6-4-3-5-7-19/h3-11,17-18,22H,12-16H2,1-2H3,(H,27,29)/t17-,18-,22+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=296.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.516 g/mol  logS: -6.32148  SlogP: 4.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098442  Sterimol/B1: 4.14754  Sterimol/B2: 4.15826  Sterimol/B3: 4.66207
  Sterimol/B4: 6.54918  Sterimol/L: 16.8726 
 
 Surface and Volume Properties
  Accessible surface: 628.247  Positive charged surface: 400.072  Negative charged surface: 228.176  Volume: 401.75
  Hydrophobic surface: 563.735  Hydrophilic surface: 64.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.