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PUBCHEM-ZINC06512286

 MMsINC code: MMs03777043
Type: Neutral
Formula: C23H24N2O5
SMILES:   Oc1nc2c(cc1\C=C/C(OCC(=O)c1cc(n(CCOC)c1C)C)=O)cccc2
InChI:   InChI=1/C23H24N2O5/c1-15-12-19(16(2)25(15)10-11-29-3)21(26)14-30-22(27)9-8-18-13-17-6-4-5-7-20(17)24-23(18)28/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,28)/b9-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.01618  SlogP: 3.71084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476556  Sterimol/B1: 2.98139  Sterimol/B2: 3.90361  Sterimol/B3: 4.23611
  Sterimol/B4: 8.36827  Sterimol/L: 20.0125 
 
 Surface and Volume Properties
  Accessible surface: 719.746  Positive charged surface: 469.009  Negative charged surface: 246.975  Volume: 394.125
  Hydrophobic surface: 572.101  Hydrophilic surface: 147.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.