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CHEMDIV-ZINC04961922

 MMsINC code: MMs00974787
Type: Neutral
Formula: C24H25N3O4
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC(=O)C)cc2N1CC(CCC1)C
InChI:   InChI=1/C24H25N3O4/c1-14-6-5-10-27(13-14)19-12-18(25-9-11-30-15(2)28)20-21-22(19)26-31-24(21)17-8-4-3-7-16(17)23(20)29/h3-4,7-8,12,14,25H,5-6,9-11,13H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=191.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -5.79572  SlogP: 4.2505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895313  Sterimol/B1: 2.35786  Sterimol/B2: 6.04358  Sterimol/B3: 7.02355
  Sterimol/B4: 7.79454  Sterimol/L: 16.3572 
 
 Surface and Volume Properties
  Accessible surface: 699.733  Positive charged surface: 466.791  Negative charged surface: 227.511  Volume: 392.5
  Hydrophobic surface: 551.953  Hydrophilic surface: 147.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.