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LOPAC-ZINC01645882

 MMsINC code: MMs02125533
Type: Neutral
Formula: C23H20N4O6
SMILES:   Oc1cc(ccc1O)\C=C(/C(=O)NCCCNC(=O)\C(=C\c1cc(O)c(O)cc1)\C#N)\
C#N
InChI:   InChI=1/C23H20N4O6/c24-12-16(8-14-2-4-18(28)20(30)10-14)22(32)26-6-1-7-27-23(33)17(13-25)9-15-3-5-19(29)21(31)11-15/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33)/b16-8+,17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.435 g/mol  logS: -4.01101  SlogP: 1.64567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162451  Sterimol/B1: 2.69096  Sterimol/B2: 3.74165  Sterimol/B3: 4.67983
  Sterimol/B4: 5.12429  Sterimol/L: 25.2304 
 
 Surface and Volume Properties
  Accessible surface: 770.72  Positive charged surface: 450.393  Negative charged surface: 320.327  Volume: 404.375
  Hydrophobic surface: 383.81  Hydrophilic surface: 386.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.