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ENAMINE-ZINC03188481

 MMsINC code: MMs01300265
Type: Tautomer
Formula: C22H21N4O3P
SMILES:   P(O)(O)(=O)C(NCc1ccccc1)c1cn(nc1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C22H21N4O3P/c27-30(28,29)22(24-14-17-8-3-1-4-9-17)20-16-26(19-11-5-2-6-12-19)25-21(20)18-10-7-13-23-15-18/h1-13,15-16,22,24H,14H2,(H2,27,28,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.409 g/mol  logS: -3.39544  SlogP: 3.1921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104303  Sterimol/B1: 2.94284  Sterimol/B2: 5.45039  Sterimol/B3: 5.77109
  Sterimol/B4: 9.27835  Sterimol/L: 15.8087 
 
 Surface and Volume Properties
  Accessible surface: 681.593  Positive charged surface: 385.09  Negative charged surface: 296.503  Volume: 387.5
  Hydrophobic surface: 531.626  Hydrophilic surface: 149.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01300264
ENAMINE-ZINC03188481