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PUBCHEM-ZINC03799915

 MMsINC code: MMs03076608
Type: Neutral
Formula: C30H32FN3O4
SMILES:   Fc1ccc(cc1)-c1c2c(nc(C(C)C)c1\C=C\C(O)CC(O)CC(O)=O)n(nc2C)Cc
1ccccc1
InChI:   InChI=1/C30H32FN3O4/c1-18(2)29-25(14-13-23(35)15-24(36)16-26(37)38)28(21-9-11-22(31)12-10-21)27-19(3)33-34(30(27)32-29)17-20-7-5-4-6-8-20/h4-14,18,23-24,35-36H,15-17H2,1-3H3,(H,37,38)/b14-13+/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.601 g/mol  logS: -7.21394  SlogP: 5.58372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142345  Sterimol/B1: 3.5246  Sterimol/B2: 5.2082  Sterimol/B3: 5.52852
  Sterimol/B4: 9.62111  Sterimol/L: 19.751 
 
 Surface and Volume Properties
  Accessible surface: 819.58  Positive charged surface: 504.192  Negative charged surface: 309.821  Volume: 498
  Hydrophobic surface: 602.657  Hydrophilic surface: 216.923
 
 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


MMs03076609
PUBCHEM-ZINC03799915