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IBS-ZINC02356682

 MMsINC code: MMs01841994
Type: Ionized
Formula: C22H32N5O2+
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCC[NH+](C)C)c3oc1nc2C(C)C
InChI:   InChI=1/C22H31N5O2/c1-13(2)17-15-11-28-22(3,4)10-14(15)16-18-19(29-21(16)26-17)20(25-12-24-18)23-8-7-9-27(5)6/h12-13H,7-11H2,1-6H3,(H,23,24,25)/p+1

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Potential Energy
Epot(MMFF94)=57.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -4.90932  SlogP: 2.95857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351191  Sterimol/B1: 2.42122  Sterimol/B2: 2.57994  Sterimol/B3: 4.66339
  Sterimol/B4: 10.0265  Sterimol/L: 19.873 
 
 Surface and Volume Properties
  Accessible surface: 725.305  Positive charged surface: 601.716  Negative charged surface: 117.742  Volume: 406.5
  Hydrophobic surface: 465.642  Hydrophilic surface: 259.663
 
 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:


MMs01841993
IBS-ZINC02356682