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NCID-ZINC04706074

 MMsINC code: MMs02394743
Type: Neutral
Formula: C39H51N3O3
SMILES:   Oc1ccc(cc1)C1N(C(N(C(N1C1CCCCC1)c1ccc(O)cc1)C1CCCCC1)c1ccc(O
)cc1)C1CCCCC1
InChI:   InChI=1/C39H51N3O3/c43-34-22-16-28(17-23-34)37-40(31-10-4-1-5-11-31)38(29-18-24-35(44)25-19-29)42(33-14-8-3-9-15-33)39(30-20-26-36(45)27-21-30)41(37)32-12-6-2-7-13-32/h16-27,31-33,37-39,43-45H,1-15H2/t37-,38+,39-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=655.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 609.855 g/mol  logS: -7.70651  SlogP: 9.4038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214142  Sterimol/B1: 3.06634  Sterimol/B2: 5.37554  Sterimol/B3: 6.39274
  Sterimol/B4: 9.76597  Sterimol/L: 15.7866 
 
 Surface and Volume Properties
  Accessible surface: 819.858  Positive charged surface: 593.974  Negative charged surface: 225.884  Volume: 592.25
  Hydrophobic surface: 666.732  Hydrophilic surface: 153.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.