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NCID-ZINC01647089

 MMsINC code: MMs02287644
Type: Neutral
Formula: C18H24N6O2
SMILES:   OCCN(CCn1c2ncnc(NCc3ccccc3)c2nc1)CCO
InChI:   InChI=1/C18H24N6O2/c25-10-8-23(9-11-26)6-7-24-14-22-16-17(20-13-21-18(16)24)19-12-15-4-2-1-3-5-15/h1-5,13-14,25-26H,6-12H2,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.43 g/mol  logS: -2.73438  SlogP: 1.2578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492582  Sterimol/B1: 3.35406  Sterimol/B2: 3.41448  Sterimol/B3: 4.51563
  Sterimol/B4: 5.67824  Sterimol/L: 19.3087 
 
 Surface and Volume Properties
  Accessible surface: 655.644  Positive charged surface: 517.738  Negative charged surface: 137.905  Volume: 345.75
  Hydrophobic surface: 479.535  Hydrophilic surface: 176.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02287645
NCID-ZINC01647089