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IBS-ZINC02346113

 MMsINC code: MMs01838830
Type: Ionized
Formula: C22H32N5O2+
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCC[NH+](C)C)c3oc1nc2CCC
InChI:   InChI=1/C22H31N5O2/c1-6-8-16-15-12-28-22(2,3)11-14(15)17-18-19(29-21(17)26-16)20(25-13-24-18)23-9-7-10-27(4)5/h13H,6-12H2,1-5H3,(H,23,24,25)/p+1

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Potential Energy
Epot(MMFF94)=53.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -5.22277  SlogP: 2.78764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282373  Sterimol/B1: 2.20571  Sterimol/B2: 3.32431  Sterimol/B3: 3.45951
  Sterimol/B4: 10.8059  Sterimol/L: 19.7663 
 
 Surface and Volume Properties
  Accessible surface: 720.987  Positive charged surface: 600.337  Negative charged surface: 115.479  Volume: 405.25
  Hydrophobic surface: 478.344  Hydrophilic surface: 242.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01838829
IBS-ZINC02346113