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IBS-ZINC02434436

 MMsINC code: MMs01863007
Type: Ionized
Formula: C19H26N5O2+
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCC[NH+](C)C)c3oc1nc2C
InChI:   InChI=1/C19H25N5O2/c1-11-13-9-25-19(2,3)8-12(13)14-15-16(26-18(14)23-11)17(22-10-21-15)20-6-7-24(4)5/h10H,6-9H2,1-5H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -4.30401  SlogP: 1.75349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285213  Sterimol/B1: 2.32728  Sterimol/B2: 2.90581  Sterimol/B3: 3.85436
  Sterimol/B4: 8.92063  Sterimol/L: 18.8119 
 
 Surface and Volume Properties
  Accessible surface: 641.084  Positive charged surface: 524.865  Negative charged surface: 110.765  Volume: 351.75
  Hydrophobic surface: 411.601  Hydrophilic surface: 229.483
 
 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:


MMs01863006
IBS-ZINC02434436