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CHEMDIV-ZINC03912261

 MMsINC code: MMs00921142
Type: Tautomer
Formula: C17H22N6
SMILES:   n1cnc2n(ncc2c1NCCCN(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C17H22N6/c1-13-6-4-7-14(10-13)23-17-15(11-21-23)16(19-12-20-17)18-8-5-9-22(2)3/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.405 g/mol  logS: -3.73413  SlogP: 2.48752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213963  Sterimol/B1: 2.49647  Sterimol/B2: 2.54855  Sterimol/B3: 3.97443
  Sterimol/B4: 6.61952  Sterimol/L: 20.1351 
 
 Surface and Volume Properties
  Accessible surface: 609.835  Positive charged surface: 472.87  Negative charged surface: 131.43  Volume: 317.375
  Hydrophobic surface: 522.789  Hydrophilic surface: 87.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00921141
CHEMDIV-ZINC03912261