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CHEMBRIDGE-ZINC02959881

 MMsINC code: MMs00743602
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(CCOc1cc(ccc1)\C=N\n1cnnc1)c1cc(ccc1)C
InChI:   InChI=1/C18H18N4O2/c1-15-4-2-6-17(10-15)23-8-9-24-18-7-3-5-16(11-18)12-21-22-13-19-20-14-22/h2-7,10-14H,8-9H2,1H3/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -4.25355  SlogP: 2.92652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322668  Sterimol/B1: 2.37866  Sterimol/B2: 2.49202  Sterimol/B3: 4.54025
  Sterimol/B4: 7.68567  Sterimol/L: 19.393 
 
 Surface and Volume Properties
  Accessible surface: 627.015  Positive charged surface: 399.527  Negative charged surface: 227.488  Volume: 315
  Hydrophobic surface: 540.672  Hydrophilic surface: 86.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.