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PUBCHEM-ZINC05297350

 MMsINC code: MMs03235036
Type: Neutral
Formula: C23H18N4O3
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)c1n[nH]c(c1)-c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C23H18N4O3/c28-16-8-6-15(21(29)10-16)12-24-27-23(30)20-11-19(25-26-20)17-9-7-14-5-4-13-2-1-3-18(17)22(13)14/h1-3,6-12,28-29H,4-5H2,(H,25,26)(H,27,30)/b24-12+

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Potential Energy
Epot(MMFF94)=142.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.422 g/mol  logS: -6.52207  SlogP: 3.50354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121518  Sterimol/B1: 2.20285  Sterimol/B2: 2.51999  Sterimol/B3: 3.58356
  Sterimol/B4: 7.30959  Sterimol/L: 22.2482 
 
 Surface and Volume Properties
  Accessible surface: 676.83  Positive charged surface: 405.933  Negative charged surface: 259.825  Volume: 368.25
  Hydrophobic surface: 458.87  Hydrophilic surface: 217.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.