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PUBCHEM-ZINC05925849

 MMsINC code: MMs03446536
Type: Neutral
Formula: C17H22N3O3P
SMILES:   P1(Oc2c(c(cnc2C)CO)C1NCc1ccccc1)(=O)CCN
InChI:   InChI=1/C17H22N3O3P/c1-12-16-15(14(11-21)10-19-12)17(24(22,23-16)8-7-18)20-9-13-5-3-2-4-6-13/h2-6,10,17,20-21H,7-9,11,18H2,1H3/t17-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.355 g/mol  logS: -1.1145  SlogP: 1.85802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133007  Sterimol/B1: 2.32281  Sterimol/B2: 5.6101  Sterimol/B3: 6.70289
  Sterimol/B4: 7.27263  Sterimol/L: 14.7771 
 
 Surface and Volume Properties
  Accessible surface: 595.743  Positive charged surface: 400.407  Negative charged surface: 195.336  Volume: 325.375
  Hydrophobic surface: 416.555  Hydrophilic surface: 179.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03446537
PUBCHEM-ZINC05925849