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COMGENEX-ZINC04400798

 MMsINC code: MMs01136194
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)CC)ccc1N1CCC(CC1)Cc1ccccc1)C
InChI:   InChI=1/C25H33N3O3/c1-3-24(29)27-21-9-10-23(22(18-21)25(30)26-13-16-31-2)28-14-11-20(12-15-28)17-19-7-5-4-6-8-19/h4-10,18,20H,3,11-17H2,1-2H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.78381  SlogP: 3.87037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551122  Sterimol/B1: 3.29728  Sterimol/B2: 4.34039  Sterimol/B3: 4.45826
  Sterimol/B4: 8.91918  Sterimol/L: 20.2528 
 
 Surface and Volume Properties
  Accessible surface: 762.921  Positive charged surface: 572.624  Negative charged surface: 190.298  Volume: 434
  Hydrophobic surface: 660.909  Hydrophilic surface: 102.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.