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PUBCHEM-ZINC03040127

 MMsINC code: MMs02984477
Type: Neutral
Formula: C17H24N4O
SMILES:   O=C(NCCN(C)C)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C17H24N4O/c1-5-13-14(6-2)20-16-11-12(7-8-15(16)19-13)17(22)18-9-10-21(3)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -1.75842  SlogP: 2.04594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285059  Sterimol/B1: 2.19693  Sterimol/B2: 2.34211  Sterimol/B3: 4.353
  Sterimol/B4: 6.04741  Sterimol/L: 18.7359 
 
 Surface and Volume Properties
  Accessible surface: 600.991  Positive charged surface: 446.572  Negative charged surface: 154.42  Volume: 313.25
  Hydrophobic surface: 477.335  Hydrophilic surface: 123.656
 
 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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Ions/Tautomers related molecules


MMs02984478
PUBCHEM-ZINC03040127