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NCID-ZINC06002631

 MMsINC code: MMs02514586
Type: Neutral
Formula: C21H19N2O3P
SMILES:   P1(O\C(=N\c2ccc(cc2)C)\c2c(O1)cccc2)(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C21H19N2O3P/c1-15-7-11-17(12-8-15)22-21-19-5-3-4-6-20(19)25-27(24,26-21)23-18-13-9-16(2)10-14-18/h3-14H,1-2H3,(H,23,24)/b22-21-/t27-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.368 g/mol  logS: -6.08901  SlogP: 4.94074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176303  Sterimol/B1: 2.48037  Sterimol/B2: 2.55629  Sterimol/B3: 6.44628
  Sterimol/B4: 10.7609  Sterimol/L: 14.907 
 
 Surface and Volume Properties
  Accessible surface: 640.549  Positive charged surface: 350.269  Negative charged surface: 290.28  Volume: 353.5
  Hydrophobic surface: 572.772  Hydrophilic surface: 67.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.