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PUBCHEM-ZINC02548183

 MMsINC code: MMs02899100
Type: Neutral
Formula: C16H22N4O2
SMILES:   OC(=O)c1c2c(ncnc2NCCCN(CC)CC)ccc1
InChI:   InChI=1/C16H22N4O2/c1-3-20(4-2)10-6-9-17-15-14-12(16(21)22)7-5-8-13(14)18-11-19-15/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,21,22)(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -2.96562  SlogP: 2.4718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553402  Sterimol/B1: 2.24158  Sterimol/B2: 3.97674  Sterimol/B3: 5.12904
  Sterimol/B4: 5.77066  Sterimol/L: 15.8375 
 
 Surface and Volume Properties
  Accessible surface: 562.25  Positive charged surface: 394.52  Negative charged surface: 162.802  Volume: 300.25
  Hydrophobic surface: 369.547  Hydrophilic surface: 192.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.