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NCID-ZINC05832634

 MMsINC code: MMs02503954
Type: Neutral
Formula: C25H27N2O4P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)C1N(CCC1)C(=O)C(N)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/t23-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=138.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.475 g/mol  logS: -5.03596  SlogP: 3.78577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696824  Sterimol/B1: 2.79535  Sterimol/B2: 4.41983  Sterimol/B3: 5.79504
  Sterimol/B4: 7.10011  Sterimol/L: 17.6422 
 
 Surface and Volume Properties
  Accessible surface: 703.181  Positive charged surface: 425.513  Negative charged surface: 277.668  Volume: 430.75
  Hydrophobic surface: 631.48  Hydrophilic surface: 71.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02503955
NCID-ZINC05832634