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ENAMINE-ZINC03168206

 MMsINC code: MMs01293357
Type: Neutral
Formula: C24H25N4O5P
SMILES:   P(OCC)(OCC)(=O)\C(=C(\NC(=O)c1ccccc1)/C(=O)Nc1ncccn1)\c1cccc
c1
InChI:   InChI=1/C24H25N4O5P/c1-3-32-34(31,33-4-2)21(18-12-7-5-8-13-18)20(23(30)28-24-25-16-11-17-26-24)27-22(29)19-14-9-6-10-15-19/h5-17H,3-4H2,1-2H3,(H,27,29)(H,25,26,28,30)/b21-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.461 g/mol  logS: -6.11212  SlogP: 3.4098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946658  Sterimol/B1: 3.43412  Sterimol/B2: 4.30533  Sterimol/B3: 7.16136
  Sterimol/B4: 7.42336  Sterimol/L: 15.6677 
 
 Surface and Volume Properties
  Accessible surface: 735.674  Positive charged surface: 469.554  Negative charged surface: 266.121  Volume: 441.375
  Hydrophobic surface: 596.618  Hydrophilic surface: 139.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.