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CHEMDIV-ZINC02719649

 MMsINC code: MMs00885885
Type: Tautomer
Formula: C15H24N6
SMILES:   [nH]1c2ncnc(NCCCN3CC(CC(C3)C)C)c2nc1
InChI:   InChI=1/C15H24N6/c1-11-6-12(2)8-21(7-11)5-3-4-16-14-13-15(18-9-17-13)20-10-19-14/h9-12H,3-8H2,1-2H3,(H2,16,17,18,19,20)/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.399 g/mol  logS: -2.83701  SlogP: 2.1328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354584  Sterimol/B1: 2.13978  Sterimol/B2: 2.52348  Sterimol/B3: 4.08126
  Sterimol/B4: 7.24331  Sterimol/L: 17.6671 
 
 Surface and Volume Properties
  Accessible surface: 566.287  Positive charged surface: 478.634  Negative charged surface: 87.6528  Volume: 294
  Hydrophobic surface: 388.611  Hydrophilic surface: 177.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00885883
CHEMDIV-ZINC02719649