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COMGENEX-ZINC04372286

 MMsINC code: MMs01133257
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(N1CCN(CC1)c1ccc(NC(=O)CCCC)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H29N3O2/c1-2-3-8-25(30)27-23-11-13-24(14-12-23)28-15-17-29(18-16-28)26(31)22-10-9-20-6-4-5-7-21(20)19-22/h4-7,9-14,19H,2-3,8,15-18H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.61515  SlogP: 4.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356969  Sterimol/B1: 3.24035  Sterimol/B2: 3.85279  Sterimol/B3: 4.67302
  Sterimol/B4: 7.36516  Sterimol/L: 22.4995 
 
 Surface and Volume Properties
  Accessible surface: 747.455  Positive charged surface: 489.202  Negative charged surface: 247.28  Volume: 416.875
  Hydrophobic surface: 635.527  Hydrophilic surface: 111.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.