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CHEMDIV-ZINC04920747

 MMsINC code: MMs00967660
Type: Neutral
Formula: C17H22N4O2
SMILES:   o1nc(nc1CCC(=O)N1CCN(CC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C17H22N4O2/c1-13-3-5-14(6-4-13)17-18-15(23-19-17)7-8-16(22)21-11-9-20(2)10-12-21/h3-6H,7-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -3.68791  SlogP: 1.75159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390968  Sterimol/B1: 2.76121  Sterimol/B2: 2.99934  Sterimol/B3: 3.7878
  Sterimol/B4: 6.50823  Sterimol/L: 19.1348 
 
 Surface and Volume Properties
  Accessible surface: 601.597  Positive charged surface: 435.248  Negative charged surface: 166.349  Volume: 311.875
  Hydrophobic surface: 520.397  Hydrophilic surface: 81.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00967661
CHEMDIV-ZINC04920747