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IBS-ZINC02325839

 MMsINC code: MMs01832930
Type: Ionized
Formula: C21H27N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)C[NH+]1CCC(CC1)C(=O)N)C
InChI:   InChI=1/C21H26N6O3/c1-24-19-17(20(29)25(2)21(24)30)27(12-14-6-4-3-5-7-14)16(23-19)13-26-10-8-15(9-11-26)18(22)28/h3-7,15H,8-13H2,1-2H3,(H2,22,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.6541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.486 g/mol  logS: -2.72253  SlogP: 0.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940929  Sterimol/B1: 2.42218  Sterimol/B2: 2.45941  Sterimol/B3: 5.43955
  Sterimol/B4: 11.1696  Sterimol/L: 16.45 
 
 Surface and Volume Properties
  Accessible surface: 668.544  Positive charged surface: 494.536  Negative charged surface: 174.008  Volume: 394.25
  Hydrophobic surface: 465.578  Hydrophilic surface: 202.966
 
 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:


MMs01832929
IBS-ZINC02325839