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IBS-ZINC05348259

 MMsINC code: MMs01942950
Type: Neutral
Formula: C15H25N5O
SMILES:   OCCNc1ncnc2n(CCCN(C)C)c(C)c(c12)C
InChI:   InChI=1/C15H25N5O/c1-11-12(2)20(8-5-7-19(3)4)15-13(11)14(16-6-9-21)17-10-18-15/h10,21H,5-9H2,1-4H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.399 g/mol  logS: -2.18741  SlogP: 1.67044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552083  Sterimol/B1: 2.66019  Sterimol/B2: 3.47912  Sterimol/B3: 3.8814
  Sterimol/B4: 7.73913  Sterimol/L: 17.202 
 
 Surface and Volume Properties
  Accessible surface: 576.794  Positive charged surface: 484.42  Negative charged surface: 86.5683  Volume: 302.25
  Hydrophobic surface: 452.464  Hydrophilic surface: 124.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01942951
IBS-ZINC05348259