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IBS-ZINC02193298

 MMsINC code: MMs01798034
Type: Neutral
Formula: C25H31N2O2P
SMILES:   P(OCC(C)C)(=O)(C(Nc1ccccc1)c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H31N2O2P/c1-20(2)19-29-30(28,24-17-15-23(16-18-24)27(3)4)25(21-11-7-5-8-12-21)26-22-13-9-6-10-14-22/h5-18,20,25-26H,19H2,1-4H3/t25-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -5.07827  SlogP: 5.1648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281761  Sterimol/B1: 2.43342  Sterimol/B2: 2.51785  Sterimol/B3: 8.24626
  Sterimol/B4: 11.0463  Sterimol/L: 17.192 
 
 Surface and Volume Properties
  Accessible surface: 730.993  Positive charged surface: 490.988  Negative charged surface: 240.005  Volume: 434.25
  Hydrophobic surface: 671.406  Hydrophilic surface: 59.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.