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COMGENEX-ZINC04371226

 MMsINC code: MMs01133063
Type: Neutral
Formula: C26H33N3O2
SMILES:   O=C(N1CCC(CC1)C)c1cc(NC(=O)c2ccccc2C)ccc1N1CCCCC1
InChI:   InChI=1/C26H33N3O2/c1-19-12-16-29(17-13-19)26(31)23-18-21(10-11-24(23)28-14-6-3-7-15-28)27-25(30)22-9-5-4-8-20(22)2/h4-5,8-11,18-19H,3,6-7,12-17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.81986  SlogP: 5.10972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639396  Sterimol/B1: 3.33655  Sterimol/B2: 4.21762  Sterimol/B3: 4.71292
  Sterimol/B4: 8.03132  Sterimol/L: 17.1891 
 
 Surface and Volume Properties
  Accessible surface: 716.648  Positive charged surface: 506.237  Negative charged surface: 210.411  Volume: 428.75
  Hydrophobic surface: 637.614  Hydrophilic surface: 79.034
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.