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PUBCHEM-ZINC06380525

 MMsINC code: MMs03694467
Type: Neutral
Formula: C19H24N3O6P
SMILES:   P(Oc1ccccc1)(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(=O)NCCC
InChI:   InChI=1/C19H24N3O6P/c1-3-11-20-29(25,28-15-7-5-4-6-8-15)26-13-16-9-10-17(27-16)22-12-14(2)18(23)21-19(22)24/h4-10,12,16-17H,3,11,13H2,1-2H3,(H,20,25)(H,21,23,24)/t16-,17+,29+/m0/s1

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Potential Energy
Epot(MMFF94)=5.79087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.39 g/mol  logS: -2.95123  SlogP: 1.8562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513233  Sterimol/B1: 2.49761  Sterimol/B2: 2.87648  Sterimol/B3: 4.25041
  Sterimol/B4: 10.9635  Sterimol/L: 18.4315 
 
 Surface and Volume Properties
  Accessible surface: 698.86  Positive charged surface: 420.57  Negative charged surface: 278.29  Volume: 378.75
  Hydrophobic surface: 475.948  Hydrophilic surface: 222.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.