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NCID-ZINC05049589

 MMsINC code: MMs02433322
Type: Neutral
Formula: C28H40N6O5
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc2nc(NC(OCC)=O)cc(NC(CCCN(CC)CC)C)c2
nc1
InChI:   InChI=1/C28H40N6O5/c1-8-34(9-2)13-11-12-18(4)30-20-16-24(33-28(35)39-10-3)32-27-25(20)29-17-21(31-27)19-14-22(36-5)26(38-7)23(15-19)37-6/h14-18H,8-13H2,1-7H3,(H2,30,31,32,33,35)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.665 g/mol  logS: -5.67878  SlogP: 5.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10324  Sterimol/B1: 4.35767  Sterimol/B2: 5.19381  Sterimol/B3: 6.03924
  Sterimol/B4: 14.4132  Sterimol/L: 19.8384 
 
 Surface and Volume Properties
  Accessible surface: 961.829  Positive charged surface: 770.638  Negative charged surface: 185.961  Volume: 536.25
  Hydrophobic surface: 723.85  Hydrophilic surface: 237.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02433323
NCID-ZINC05049589