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NCID-ZINC05062931

 MMsINC code: MMs02434692
Type: Neutral
Formula: C28H29N3O6
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)CNC(=O)CNC(OCc1ccccc1)=O)Cc1ccccc1
InChI:   InChI=1/C28H29N3O6/c32-25(17-30-28(35)37-20-23-14-8-3-9-15-23)29-18-26(33)31-24(16-21-10-4-1-5-11-21)27(34)36-19-22-12-6-2-7-13-22/h1-15,24H,16-20H2,(H,29,32)(H,30,35)(H,31,33)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.555 g/mol  logS: -5.95841  SlogP: 3.03267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264102  Sterimol/B1: 2.24065  Sterimol/B2: 3.8076  Sterimol/B3: 3.94837
  Sterimol/B4: 8.58157  Sterimol/L: 27.547 
 
 Surface and Volume Properties
  Accessible surface: 883.202  Positive charged surface: 540.108  Negative charged surface: 343.094  Volume: 482.25
  Hydrophobic surface: 697.817  Hydrophilic surface: 185.385
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.