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NCID-ZINC05028888

 MMsINC code: MMs02429824
Type: Neutral
Formula: C27H27N3O5
SMILES:   O(C(=O)CNC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)Cc1ccccc1)CC
InChI:   InChI=1/C27H27N3O5/c1-2-35-24(31)18-28-27(34)23(17-19-11-5-3-6-12-19)30-26(33)21-15-9-10-16-22(21)29-25(32)20-13-7-4-8-14-20/h3-16,23H,2,17-18H2,1H3,(H,28,34)(H,29,32)(H,30,33)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.529 g/mol  logS: -6.23832  SlogP: 2.95927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0526425  Sterimol/B1: 3.18038  Sterimol/B2: 5.05115  Sterimol/B3: 5.1044
  Sterimol/B4: 8.05467  Sterimol/L: 21.5174 
 
 Surface and Volume Properties
  Accessible surface: 750.428  Positive charged surface: 466.668  Negative charged surface: 283.76  Volume: 451.5
  Hydrophobic surface: 602.479  Hydrophilic surface: 147.949
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.