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PUBCHEM-ZINC02379625

 MMsINC code: MMs02885842
Type: Neutral
Formula: C17H18N4O
SMILES:   O1CCN(CC1)c1ccc(cc1)Cn1nnc2c1cccc2
InChI:   InChI=1/C17H18N4O/c1-2-4-17-16(3-1)18-19-21(17)13-14-5-7-15(8-6-14)20-9-11-22-12-10-20/h1-8H,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -3.03746  SlogP: 2.5826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698388  Sterimol/B1: 2.70294  Sterimol/B2: 3.1476  Sterimol/B3: 4.23794
  Sterimol/B4: 6.30414  Sterimol/L: 15.4577 
 
 Surface and Volume Properties
  Accessible surface: 531.258  Positive charged surface: 341.081  Negative charged surface: 190.176  Volume: 286.25
  Hydrophobic surface: 437.215  Hydrophilic surface: 94.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.