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COMGENEX-ZINC00747134

 MMsINC code: MMs01127247
Type: Neutral
Formula: C26H33N3O2
SMILES:   O=C(N1CCCCC1)c1cc(NC(=O)C)ccc1N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C26H33N3O2/c1-20(30)27-23-10-11-25(24(19-23)26(31)29-14-6-3-7-15-29)28-16-12-22(13-17-28)18-21-8-4-2-5-9-21/h2,4-5,8-11,19,22H,3,6-7,12-18H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.08756  SlogP: 4.73017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108689  Sterimol/B1: 2.55661  Sterimol/B2: 3.47771  Sterimol/B3: 5.21047
  Sterimol/B4: 10.6279  Sterimol/L: 18.2658 
 
 Surface and Volume Properties
  Accessible surface: 715.962  Positive charged surface: 500.842  Negative charged surface: 215.12  Volume: 428.5
  Hydrophobic surface: 633.039  Hydrophilic surface: 82.923
 
 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.