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PUBCHEM-ZINC02593472

MMsINC code: MMs02905248

Type: Neutral
Formula: C20H28NO3P
SMILES:   P(OC(C)C)(OC(C)C)(=O)C(Nc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C20H28NO3P/c1-15(2)23-25(22,24-16(3)4)20(18-9-7-6-8-10-18)21-19-13-11-17(5)12-14-19/h6-16,20-21H,1-5H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.422 g/mol  logS: -4.63357  SlogP: 5.17412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293534  Sterimol/B1: 4.08588  Sterimol/B2: 4.53179  Sterimol/B3: 5.68089
  Sterimol/B4: 7.80821  Sterimol/L: 15.4241 
 
 Surface and Volume Properties
  Accessible surface: 649.616  Positive charged surface: 403.434  Negative charged surface: 246.182  Volume: 366.75
  Hydrophobic surface: 554.679  Hydrophilic surface: 94.937
 
 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.