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PUBCHEM-ZINC03799911

 MMsINC code: MMs03076606
Type: Neutral
Formula: C29H30FN3O4
SMILES:   Fc1ccc(cc1)-c1c2c(nc(C(C)C)c1\C=C\C(O)CC(O)CC(O)=O)n(nc2-c1c
cccc1)C
InChI:   InChI=1/C29H30FN3O4/c1-17(2)27-23(14-13-21(34)15-22(35)16-24(36)37)25(18-9-11-20(30)12-10-18)26-28(19-7-5-4-6-8-19)32-33(3)29(26)31-27/h4-14,17,21-22,34-35H,15-16H2,1-3H3,(H,36,37)/b14-13+/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.574 g/mol  logS: -7.52783  SlogP: 5.5238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945993  Sterimol/B1: 2.46585  Sterimol/B2: 2.80867  Sterimol/B3: 5.32753
  Sterimol/B4: 10.9935  Sterimol/L: 17.4478 
 
 Surface and Volume Properties
  Accessible surface: 784.788  Positive charged surface: 516.278  Negative charged surface: 263.188  Volume: 480.625
  Hydrophobic surface: 564.286  Hydrophilic surface: 220.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03076607
PUBCHEM-ZINC03799911