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PUBCHEM-ZINC05474664

 MMsINC code: MMs03279720
Type: Neutral
Formula: C18H22N3O3P
SMILES:   P(OCC)(OCC)(=O)C(n1nnc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C18H22N3O3P/c1-3-23-25(22,24-4-2)18(14-15-10-6-5-7-11-15)21-17-13-9-8-12-16(17)19-20-21/h5-13,18H,3-4,14H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=49.1084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.366 g/mol  logS: -3.43603  SlogP: 3.46397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13577  Sterimol/B1: 2.39347  Sterimol/B2: 5.23616  Sterimol/B3: 5.91969
  Sterimol/B4: 6.96679  Sterimol/L: 14.9505 
 
 Surface and Volume Properties
  Accessible surface: 585.985  Positive charged surface: 343.347  Negative charged surface: 242.638  Volume: 339.5
  Hydrophobic surface: 473.805  Hydrophilic surface: 112.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.