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ENAMINE-ZINC03343488

 MMsINC code: MMs01384583
Type: Neutral
Formula: C25H28N2O4
SMILES:   O(C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)CC(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C25H28N2O4/c28-23(26-16-15-19-7-3-1-4-8-19)18-31-24(29)17-27-25(30)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h2,5-7,9-14H,1,3-4,8,15-18H2,(H,26,28)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -6.50548  SlogP: 3.6333  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0101767  Sterimol/B1: 3.37955  Sterimol/B2: 3.40044  Sterimol/B3: 3.59154
  Sterimol/B4: 6.35815  Sterimol/L: 27.3388 
 
 Surface and Volume Properties
  Accessible surface: 778.762  Positive charged surface: 480.552  Negative charged surface: 287.138  Volume: 419.25
  Hydrophobic surface: 624.849  Hydrophilic surface: 153.913
 
 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.