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COMGENEX-ZINC04826566

 MMsINC code: MMs01163779
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(Nc1ccccc1Cc1ccccc1)C(NC(=O)CCC)Cc1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-2-11-25(29)27-24(19-21-14-7-4-8-15-21)26(30)28-23-17-10-9-16-22(23)18-20-12-5-3-6-13-20/h3-10,12-17,24H,2,11,18-19H2,1H3,(H,27,29)(H,28,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.11619  SlogP: 4.74344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207879  Sterimol/B1: 2.35794  Sterimol/B2: 4.59915  Sterimol/B3: 5.76143
  Sterimol/B4: 10.7257  Sterimol/L: 14.8959 
 
 Surface and Volume Properties
  Accessible surface: 699.605  Positive charged surface: 421.572  Negative charged surface: 278.033  Volume: 417
  Hydrophobic surface: 638.4  Hydrophilic surface: 61.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.