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PEAKDALE-ZINC01498130

 MMsINC code: MMs02610684
Type: Neutral
Formula: C17H20N4O2
SMILES:   O1CCOC12CCN(CC2)c1nc(nc(c1)-c1ccncc1)C
InChI:   InChI=1/C17H20N4O2/c1-13-19-15(14-2-6-18-7-3-14)12-16(20-13)21-8-4-17(5-9-21)22-10-11-23-17/h2-3,6-7,12H,4-5,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -2.6982  SlogP: 2.19032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424966  Sterimol/B1: 1.969  Sterimol/B2: 3.4517  Sterimol/B3: 3.90609
  Sterimol/B4: 9.09528  Sterimol/L: 17.0543 
 
 Surface and Volume Properties
  Accessible surface: 557.838  Positive charged surface: 434.971  Negative charged surface: 117.275  Volume: 301.125
  Hydrophobic surface: 486.41  Hydrophilic surface: 71.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.