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SIAL-ZINC05296919

 MMsINC code: MMs03928195
Type: Neutral
Formula: C23H18N4O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)c1n[nH]c(c1)-c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C23H18N4O2/c28-17-9-4-14(5-10-17)13-24-27-23(29)21-12-20(25-26-21)18-11-8-16-7-6-15-2-1-3-19(18)22(15)16/h1-5,8-13,28H,6-7H2,(H,25,26)(H,27,29)/b24-13+

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Potential Energy
Epot(MMFF94)=131.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -6.88402  SlogP: 3.79794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122999  Sterimol/B1: 2.21258  Sterimol/B2: 2.51911  Sterimol/B3: 3.57577
  Sterimol/B4: 7.31267  Sterimol/L: 22.2332 
 
 Surface and Volume Properties
  Accessible surface: 672.039  Positive charged surface: 391.583  Negative charged surface: 269.385  Volume: 360.75
  Hydrophobic surface: 481.734  Hydrophilic surface: 190.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.