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NCID-ZINC06040969

 MMsINC code: MMs02519197
Type: Neutral
Formula: C21H28N2O5
SMILES:   O=C1N\C(=C\c2[nH]c(C(OCC)=O)c(CCC(OCC)=O)c2C)\C(CC)=C1C
InChI:   InChI=1/C21H28N2O5/c1-6-14-13(5)20(25)23-17(14)11-16-12(4)15(9-10-18(24)27-7-2)19(22-16)21(26)28-8-3/h11,22H,6-10H2,1-5H3,(H,23,25)/b17-11+

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Potential Energy
Epot(MMFF94)=84.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.464 g/mol  logS: -3.57696  SlogP: 3.19269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169788  Sterimol/B1: 3.76134  Sterimol/B2: 5.16528  Sterimol/B3: 5.99783
  Sterimol/B4: 6.78146  Sterimol/L: 17.8922 
 
 Surface and Volume Properties
  Accessible surface: 681.643  Positive charged surface: 463.665  Negative charged surface: 217.977  Volume: 381.625
  Hydrophobic surface: 473.595  Hydrophilic surface: 208.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.