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IBS-ZINC02369504

 MMsINC code: MMs01845578
Type: Neutral
Formula: C25H31N2O2P
SMILES:   P(OCCC)(=O)(C(Nc1ccccc1)c1ccc(cc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H31N2O2P/c1-5-19-29-30(28,24-17-15-23(16-18-24)27(3)4)25(21-13-11-20(2)12-14-21)26-22-9-7-6-8-10-22/h6-18,25-26H,5,19H2,1-4H3/t25-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -5.35042  SlogP: 5.22722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370464  Sterimol/B1: 2.24146  Sterimol/B2: 2.6852  Sterimol/B3: 9.29881
  Sterimol/B4: 11.0706  Sterimol/L: 14.8036 
 
 Surface and Volume Properties
  Accessible surface: 737.207  Positive charged surface: 496.026  Negative charged surface: 241.181  Volume: 436.625
  Hydrophobic surface: 689.39  Hydrophilic surface: 47.817
 
 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.