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IBS-ZINC05349122

 MMsINC code: MMs01943417
Type: Neutral
Formula: C19H27N5O
SMILES:   o1cccc1Cn1c2ncnc(NCCN(CC)CC)c2c(C)c1C
InChI:   InChI=1/C19H27N5O/c1-5-23(6-2)10-9-20-18-17-14(3)15(4)24(19(17)22-13-21-18)12-16-8-7-11-25-16/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=61.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.459 g/mol  logS: -4.36207  SlogP: 3.70954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798542  Sterimol/B1: 2.19475  Sterimol/B2: 3.66252  Sterimol/B3: 5.39716
  Sterimol/B4: 6.48909  Sterimol/L: 17.5262 
 
 Surface and Volume Properties
  Accessible surface: 640.608  Positive charged surface: 450.902  Negative charged surface: 184.203  Volume: 352.875
  Hydrophobic surface: 518.885  Hydrophilic surface: 121.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01943418
IBS-ZINC05349122