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CHEMDIV-ZINC06781628

 MMsINC code: MMs01021901
Type: Tautomer
Formula: C19H26N6
SMILES:   n1c2n(c3c(c2nnc1NCCCN1CCCCCC1)cccc3)C
InChI:   InChI=1/C19H26N6/c1-24-16-10-5-4-9-15(16)17-18(24)21-19(23-22-17)20-11-8-14-25-12-6-2-3-7-13-25/h4-5,9-10H,2-3,6-8,11-14H2,1H3,(H,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.459 g/mol  logS: -4.49823  SlogP: 3.5537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178401  Sterimol/B1: 1.969  Sterimol/B2: 3.0743  Sterimol/B3: 3.56705
  Sterimol/B4: 7.1743  Sterimol/L: 20.8354 
 
 Surface and Volume Properties
  Accessible surface: 633.622  Positive charged surface: 473.705  Negative charged surface: 154.357  Volume: 342.125
  Hydrophobic surface: 545.087  Hydrophilic surface: 88.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01021900
CHEMDIV-ZINC06781628