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NCID-ZINC05062898

 MMsINC code: MMs02434674
Type: Neutral
Formula: C24H29N3O6
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)CNC(=O)CNC(OCc1ccccc1)=O)C(C)C
InChI:   InChI=1/C24H29N3O6/c1-17(2)22(23(30)32-15-18-9-5-3-6-10-18)27-21(29)14-25-20(28)13-26-24(31)33-16-19-11-7-4-8-12-19/h3-12,17,22H,13-16H2,1-2H3,(H,25,28)(H,26,31)(H,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.511 g/mol  logS: -4.85979  SlogP: 2.446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214324  Sterimol/B1: 3.0723  Sterimol/B2: 3.55877  Sterimol/B3: 3.67835
  Sterimol/B4: 6.25241  Sterimol/L: 27.5304 
 
 Surface and Volume Properties
  Accessible surface: 820.991  Positive charged surface: 522.868  Negative charged surface: 298.123  Volume: 433.875
  Hydrophobic surface: 593.804  Hydrophilic surface: 227.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.