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COMGENEX-ZINC06713683

 MMsINC code: MMs01192483
Type: Neutral
Formula: C24H29FN2O
SMILES:   Fc1ccc(cc1)C(CC(=O)NCCCCC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H29FN2O/c1-3-5-8-15-26-24(28)16-21(18-11-13-19(25)14-12-18)22-17-27(4-2)23-10-7-6-9-20(22)23/h6-7,9-14,17,21H,3-5,8,15-16H2,1-2H3,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.507 g/mol  logS: -5.48238  SlogP: 5.8951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10847  Sterimol/B1: 4.21197  Sterimol/B2: 4.42471  Sterimol/B3: 5.04016
  Sterimol/B4: 7.74177  Sterimol/L: 19.1513 
 
 Surface and Volume Properties
  Accessible surface: 710.976  Positive charged surface: 471.96  Negative charged surface: 234.271  Volume: 394.75
  Hydrophobic surface: 625.14  Hydrophilic surface: 85.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.