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NCID-ZINC05832634

 MMsINC code: MMs02503955
Type: Ionized
Formula: C25H28N2O4P+
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)C1N(CCC1)C(=O)C([NH3+])Cc1ccccc1
InChI:   InChI=1/C25H27N2O4P/c26-23(19-20-11-4-1-5-12-20)25(28)27-18-10-17-24(27)32(29,30-21-13-6-2-7-14-21)31-22-15-8-3-9-16-22/h1-9,11-16,23-24H,10,17-19,26H2/p+1/t23-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=91.6978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.483 g/mol  logS: -5.01157  SlogP: 3.06897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211676  Sterimol/B1: 3.03486  Sterimol/B2: 6.09272  Sterimol/B3: 6.72131
  Sterimol/B4: 6.94534  Sterimol/L: 16.9661 
 
 Surface and Volume Properties
  Accessible surface: 733.094  Positive charged surface: 458.329  Negative charged surface: 274.765  Volume: 436.125
  Hydrophobic surface: 673.92  Hydrophilic surface: 59.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02503954
NCID-ZINC05832634