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NCID-ZINC05062900

 MMsINC code: MMs02434675
Type: Neutral
Formula: C28H27N3O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)CNC(OCc1ccccc1)=O)Cc1c2c([nH]c1)ccc
c2
InChI:   InChI=1/C28H27N3O5/c32-26(17-30-28(34)36-19-21-11-5-2-6-12-21)31-25(27(33)35-18-20-9-3-1-4-10-20)15-22-16-29-24-14-8-7-13-23(22)24/h1-14,16,25,29H,15,17-19H2,(H,30,34)(H,31,32)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.54 g/mol  logS: -6.07574  SlogP: 4.39777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617688  Sterimol/B1: 2.68911  Sterimol/B2: 4.18104  Sterimol/B3: 5.69845
  Sterimol/B4: 5.87854  Sterimol/L: 23.3443 
 
 Surface and Volume Properties
  Accessible surface: 808.38  Positive charged surface: 489.658  Negative charged surface: 315.654  Volume: 462.125
  Hydrophobic surface: 640.26  Hydrophilic surface: 168.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.