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PUBCHEM-ZINC06162704

 MMsINC code: MMs03575324
Type: Neutral
Formula: C24H20N4O4
SMILES:   O(C)c1cc(ccc1OC)C(=O)N\C(=C/c1cccnc1)\C(=O)c1[nH]c2c(n1)cccc
2
InChI:   InChI=1/C24H20N4O4/c1-31-20-10-9-16(13-21(20)32-2)24(30)28-19(12-15-6-5-11-25-14-15)22(29)23-26-17-7-3-4-8-18(17)27-23/h3-14H,1-2H3,(H,26,27)(H,28,30)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.448 g/mol  logS: -5.06367  SlogP: 3.6289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597435  Sterimol/B1: 3.6657  Sterimol/B2: 3.97801  Sterimol/B3: 4.12261
  Sterimol/B4: 7.02506  Sterimol/L: 18.5685 
 
 Surface and Volume Properties
  Accessible surface: 694.576  Positive charged surface: 472.35  Negative charged surface: 222.226  Volume: 395.125
  Hydrophobic surface: 575.008  Hydrophilic surface: 119.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.