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PUBCHEM-ZINC06535303

 MMsINC code: MMs03786441
Type: Neutral
Formula: C19H22N4O2
SMILES:   O(CC1CC1COc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C19H22N4O2/c20-18(21)12-1-5-16(6-2-12)24-10-14-9-15(14)11-25-17-7-3-13(4-8-17)19(22)23/h1-8,14-15H,9-11H2,(H3,20,21)(H3,22,23)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -4.68901  SlogP: 2.34864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302079  Sterimol/B1: 2.81108  Sterimol/B2: 2.95162  Sterimol/B3: 4.64038
  Sterimol/B4: 5.7429  Sterimol/L: 22.233 
 
 Surface and Volume Properties
  Accessible surface: 647.327  Positive charged surface: 410.709  Negative charged surface: 236.618  Volume: 333.875
  Hydrophobic surface: 380.781  Hydrophilic surface: 266.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03786442
PUBCHEM-ZINC06535303