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PUBCHEM-ZINC06311988

 MMsINC code: MMs03670018
Type: Neutral
Formula: C24H26N2O5
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CCC(=O)C=1/C(=N/OCC)/CCCC=1O
InChI:   InChI=1/C24H26N2O5/c1-2-30-25-17-9-6-10-19(27)23(17)20(28)12-11-18-24-21(29)13-16(14-22(24)31-26-18)15-7-4-3-5-8-15/h3-5,7-8,16,27H,2,6,9-14H2,1H3/b25-17+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=100.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -3.85005  SlogP: 4.47744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0726237  Sterimol/B1: 1.969  Sterimol/B2: 3.81426  Sterimol/B3: 4.74671
  Sterimol/B4: 9.19566  Sterimol/L: 19.1398 
 
 Surface and Volume Properties
  Accessible surface: 706.329  Positive charged surface: 456.691  Negative charged surface: 249.638  Volume: 401.5
  Hydrophobic surface: 551.227  Hydrophilic surface: 155.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.