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CHEMBRIDGE-ZINC02330446

 MMsINC code: MMs00707392
Type: Ionized
Formula: C22H30N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCc1ccccc1)C[NH+]1CCCCC1C)C
InChI:   InChI=1/C22H29N5O2/c1-16-9-7-8-13-26(16)15-18-23-20-19(21(28)25(3)22(29)24(20)2)27(18)14-12-17-10-5-4-6-11-17/h4-6,10-11,16H,7-9,12-15H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -3.27794  SlogP: 2.25767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112111  Sterimol/B1: 2.96494  Sterimol/B2: 4.49927  Sterimol/B3: 5.74164
  Sterimol/B4: 8.26294  Sterimol/L: 14.4289 
 
 Surface and Volume Properties
  Accessible surface: 660.063  Positive charged surface: 499.257  Negative charged surface: 160.806  Volume: 400.25
  Hydrophobic surface: 557.913  Hydrophilic surface: 102.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00707391
CHEMBRIDGE-ZINC02330446