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COMGENEX-ZINC06676746

 MMsINC code: MMs01179126
Type: Neutral
Formula: C25H28N2O3
SMILES:   O1CCOc2c1cc(cc2)C(=O)N(Cc1n(c2c(c1)cccc2)C)C1CCCCC1
InChI:   InChI=1/C25H28N2O3/c1-26-21(15-18-7-5-6-10-22(18)26)17-27(20-8-3-2-4-9-20)25(28)19-11-12-23-24(16-19)30-14-13-29-23/h5-7,10-12,15-16,20H,2-4,8-9,13-14,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=333.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.25049  SlogP: 5.5502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945426  Sterimol/B1: 2.44617  Sterimol/B2: 4.54295  Sterimol/B3: 5.96422
  Sterimol/B4: 6.41914  Sterimol/L: 18.7734 
 
 Surface and Volume Properties
  Accessible surface: 650.581  Positive charged surface: 454.353  Negative charged surface: 190.417  Volume: 393.25
  Hydrophobic surface: 604.37  Hydrophilic surface: 46.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.