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IBS-ZINC05345384

 MMsINC code: MMs01941175
Type: Neutral
Formula: C15H22N4O2
SMILES:   o1c2ncnc(NCCCN3CCOCC3)c2c(C)c1C
InChI:   InChI=1/C15H22N4O2/c1-11-12(2)21-15-13(11)14(17-10-18-15)16-4-3-5-19-6-8-20-9-7-19/h10H,3-9H2,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.367 g/mol  logS: -3.47029  SlogP: 1.97384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304316  Sterimol/B1: 2.30249  Sterimol/B2: 2.82512  Sterimol/B3: 3.5215
  Sterimol/B4: 7.82301  Sterimol/L: 17.1995 
 
 Surface and Volume Properties
  Accessible surface: 555.624  Positive charged surface: 441.554  Negative charged surface: 108.264  Volume: 286.875
  Hydrophobic surface: 440.176  Hydrophilic surface: 115.448
 
 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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Ions/Tautomers related molecules


MMs01941176
IBS-ZINC05345384