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CHEMBRIDGE-ZINC02810167

 MMsINC code: MMs00716871
Type: Neutral
Formula: C20H25N2O3P
SMILES:   P(OCC)(OCC)(=O)C(Nc1ccc(cc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H25N2O3P/c1-4-24-26(23,25-5-2)20(22-16-12-10-15(3)11-13-16)18-14-21-19-9-7-6-8-17(18)19/h6-14,20-22H,4-5H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.405 g/mol  logS: -4.26905  SlogP: 4.87842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182648  Sterimol/B1: 3.11356  Sterimol/B2: 3.40168  Sterimol/B3: 5.49484
  Sterimol/B4: 8.34111  Sterimol/L: 15.4753 
 
 Surface and Volume Properties
  Accessible surface: 656.315  Positive charged surface: 418.528  Negative charged surface: 235.004  Volume: 365.125
  Hydrophobic surface: 543.715  Hydrophilic surface: 112.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.