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ENAMINE-ZINC07063806

 MMsINC code: MMs01722296
Type: Neutral
Formula: C23H18N6O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1ncnc2[nH]cnc12)c1cc(C)c(cc1)
C
InChI:   InChI=1/C23H18N6O2/c1-13-7-8-15(9-14(13)2)29-22(30)17-6-4-3-5-16(17)18(23(29)31)10-24-20-19-21(26-11-25-19)28-12-27-20/h3-12H,1-2H3,(H2,24,25,26,27,28)/b18-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.437 g/mol  logS: -6.97771  SlogP: 3.60974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540155  Sterimol/B1: 3.30647  Sterimol/B2: 3.98475  Sterimol/B3: 4.50281
  Sterimol/B4: 10.9606  Sterimol/L: 16.2667 
 
 Surface and Volume Properties
  Accessible surface: 663.12  Positive charged surface: 419.429  Negative charged surface: 243.691  Volume: 378
  Hydrophobic surface: 495.935  Hydrophilic surface: 167.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01722297
ENAMINE-ZINC07063806