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PUBCHEM-ZINC01223108

 MMsINC code: MMs02790286
Type: Neutral
Formula: C23H18N6O2
SMILES:   O(C)c1ccc(cc1)-c1ccc(cc1)-c1nn(nn1)CC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C23H18N6O2/c1-31-18-12-10-16(11-13-18)15-6-8-17(9-7-15)22-26-28-29(27-22)14-21-24-20-5-3-2-4-19(20)23(30)25-21/h2-13H,14H2,1H3,(H,24,25,30)

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Potential Energy
Epot(MMFF94)=109.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.437 g/mol  logS: -6.9928  SlogP: 3.7557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464583  Sterimol/B1: 3.87401  Sterimol/B2: 4.44733  Sterimol/B3: 4.55672
  Sterimol/B4: 5.9849  Sterimol/L: 21.6486 
 
 Surface and Volume Properties
  Accessible surface: 694.25  Positive charged surface: 393.352  Negative charged surface: 289.807  Volume: 379.75
  Hydrophobic surface: 545.617  Hydrophilic surface: 148.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.