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PUBCHEM-ZINC04211807

 MMsINC code: MMs03101381
Type: Neutral
Formula: C33H36N4O5
SMILES:   O(CC)c1ccccc1NC(=O)N(C(C)C)CC(=O)N1c2c(-n3c(ccc3)C1c1cc(OC)c
cc1OC)cccc2
InChI:   InChI=1/C33H36N4O5/c1-6-42-30-16-10-7-12-25(30)34-33(39)36(22(2)3)21-31(38)37-27-14-9-8-13-26(27)35-19-11-15-28(35)32(37)24-20-23(40-4)17-18-29(24)41-5/h7-20,22,32H,6,21H2,1-5H3,(H,34,39)/t32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.674 g/mol  logS: -6.54972  SlogP: 6.3672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184444  Sterimol/B1: 3.47186  Sterimol/B2: 5.75591  Sterimol/B3: 7.08736
  Sterimol/B4: 8.52064  Sterimol/L: 18.1988 
 
 Surface and Volume Properties
  Accessible surface: 889.688  Positive charged surface: 584.361  Negative charged surface: 305.327  Volume: 551.75
  Hydrophobic surface: 755.621  Hydrophilic surface: 134.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.