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PUBCHEM-ZINC05973666

 MMsINC code: MMs03469269
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(C)c1ccc(cc1)CN1C(C(OCCCC)=O)C(O)C(NC1=O)Cc1ccccc1
InChI:   InChI=1/C24H30N2O5/c1-3-4-14-31-23(28)21-22(27)20(15-17-8-6-5-7-9-17)25-24(29)26(21)16-18-10-12-19(30-2)13-11-18/h5-13,20-22,27H,3-4,14-16H2,1-2H3,(H,25,29)/t20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.54466  SlogP: 3.17087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103981  Sterimol/B1: 2.32695  Sterimol/B2: 3.35653  Sterimol/B3: 4.8566
  Sterimol/B4: 13.4125  Sterimol/L: 17.7323 
 
 Surface and Volume Properties
  Accessible surface: 742.589  Positive charged surface: 508.257  Negative charged surface: 234.331  Volume: 420.875
  Hydrophobic surface: 617.211  Hydrophilic surface: 125.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.