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NCID-ZINC05062871

 MMsINC code: MMs02434654
Type: Neutral
Formula: C24H27N3O6
SMILES:   O(C(=O)C1N(CCC1)C(=O)CNC(=O)CNC(OCc1ccccc1)=O)Cc1ccccc1
InChI:   InChI=1/C24H27N3O6/c28-21(14-26-24(31)33-17-19-10-5-2-6-11-19)25-15-22(29)27-13-7-12-20(27)23(30)32-16-18-8-3-1-4-9-18/h1-6,8-11,20H,7,12-17H2,(H,25,28)(H,26,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.495 g/mol  logS: -4.57543  SlogP: 2.2962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219956  Sterimol/B1: 2.68559  Sterimol/B2: 3.27874  Sterimol/B3: 4.26392
  Sterimol/B4: 8.44249  Sterimol/L: 26.6395 
 
 Surface and Volume Properties
  Accessible surface: 822.577  Positive charged surface: 526.418  Negative charged surface: 296.159  Volume: 432.25
  Hydrophobic surface: 637.616  Hydrophilic surface: 184.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.