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CHEMDIV-ZINC02719650

 MMsINC code: MMs00885888
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7905 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: 0.0592324  Sterimol/B1: 2.17708  Sterimol/B2: 2.53023  Sterimol/B3: 5.03457
  Sterimol/B4: 6.81347  Sterimol/L: 16.7231 
 
 Surface and Volume Properties
  Accessible surface: 561.959  Positive charged surface: 474.691  Negative charged surface: 87.2681  Volume: 293.875
  Hydrophobic surface: 386.763  Hydrophilic surface: 175.196
 
 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:


MMs00885886
CHEMDIV-ZINC02719650