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COMGENEX-ZINC04826562

 MMsINC code: MMs01163778
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.069 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: 0.133122  Sterimol/B1: 3.10416  Sterimol/B2: 3.7902  Sterimol/B3: 4.86394
  Sterimol/B4: 10.0036  Sterimol/L: 15.2626 
 
 Surface and Volume Properties
  Accessible surface: 685.484  Positive charged surface: 420.659  Negative charged surface: 264.825  Volume: 413.125
  Hydrophobic surface: 614.292  Hydrophilic surface: 71.192
 
 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.