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PUBCHEM-ZINC05933689

 MMsINC code: MMs03451589
Type: Neutral
Formula: C23H16N4O3
SMILES:   Oc1cc2c3c4c(c5c6cc(O)ccc6[nH]c5c3n(c2cc1)CCC#N)C(=O)NC4
InChI:   InChI=1/C23H16N4O3/c24-6-1-7-27-17-5-3-12(29)9-14(17)18-15-10-25-23(30)20(15)19-13-8-11(28)2-4-16(13)26-21(19)22(18)27/h2-5,8-9,26,28-29H,1,7,10H2,(H,25,30)

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Potential Energy
Epot(MMFF94)=69.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.406 g/mol  logS: -5.35597  SlogP: 4.53008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237356  Sterimol/B1: 2.28252  Sterimol/B2: 3.2143  Sterimol/B3: 6.61893
  Sterimol/B4: 7.7336  Sterimol/L: 16.2332 
 
 Surface and Volume Properties
  Accessible surface: 611.919  Positive charged surface: 347.827  Negative charged surface: 241.21  Volume: 355.875
  Hydrophobic surface: 349.023  Hydrophilic surface: 262.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.