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NCID-ZINC03812144

 MMsINC code: MMs02381051
Type: Neutral
Formula: C29H38N2O6
SMILES:   O1c2cc(ccc2OC1)C1CN(CC(=O)N(CCCC)CCCC)C(C1C(O)=O)c1ccc(OC)cc
1
InChI:   InChI=1/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.631 g/mol  logS: -5.02188  SlogP: 4.7895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234997  Sterimol/B1: 2.26878  Sterimol/B2: 5.94401  Sterimol/B3: 8.94804
  Sterimol/B4: 9.44086  Sterimol/L: 18.6947 
 
 Surface and Volume Properties
  Accessible surface: 814.981  Positive charged surface: 591.793  Negative charged surface: 223.188  Volume: 503
  Hydrophobic surface: 602.365  Hydrophilic surface: 212.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.