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IBS-ZINC06661509

 MMsINC code: MMs01961940
Type: Neutral
Formula: C20H27N5O2
SMILES:   o1cccc1CNc1ncnc2n(CCCN3CCOCC3)c(C)c(c12)C
InChI:   InChI=1/C20H27N5O2/c1-15-16(2)25(7-4-6-24-8-11-26-12-9-24)20-18(15)19(22-14-23-20)21-13-17-5-3-10-27-17/h3,5,10,14H,4,6-9,11-13H2,1-2H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=66.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.469 g/mol  logS: -4.2009  SlogP: 3.50834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634693  Sterimol/B1: 3.18052  Sterimol/B2: 3.75731  Sterimol/B3: 4.55054
  Sterimol/B4: 6.93988  Sterimol/L: 20.4586 
 
 Surface and Volume Properties
  Accessible surface: 676.716  Positive charged surface: 499.692  Negative charged surface: 171.218  Volume: 369.125
  Hydrophobic surface: 577.513  Hydrophilic surface: 99.203
 
 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


MMs01961941
IBS-ZINC06661509