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IBS-ZINC01715305

 MMsINC code: MMs01771866
Type: Neutral
Formula: C25H22NO3P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)C(Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H22NO3P/c27-30(28-23-17-9-3-10-18-23,29-24-19-11-4-12-20-24)25(21-13-5-1-6-14-21)26-22-15-7-2-8-16-22/h1-20,25-26H/t25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.429 g/mol  logS: -6.25497  SlogP: 6.1737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280645  Sterimol/B1: 2.45898  Sterimol/B2: 3.3616  Sterimol/B3: 6.30493
  Sterimol/B4: 11.2281  Sterimol/L: 15.3527 
 
 Surface and Volume Properties
  Accessible surface: 663.755  Positive charged surface: 364.507  Negative charged surface: 299.248  Volume: 399.75
  Hydrophobic surface: 646.097  Hydrophilic surface: 17.658
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.