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ASINEX-ZINC04875330

 MMsINC code: MMs00392178
Type: Ionized
Formula: C24H33N6+
SMILES:   [NH+]1(CCN(CC1)C(C(C)C)c1nnnn1CCc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C24H32N6/c1-20(2)23(24-25-26-27-30(24)14-13-21-9-5-3-6-10-21)29-17-15-28(16-18-29)19-22-11-7-4-8-12-22/h3-12,20,23H,13-19H2,1-2H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.57 g/mol  logS: -3.2831  SlogP: 2.64187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118014  Sterimol/B1: 2.31939  Sterimol/B2: 4.50704  Sterimol/B3: 5.37214
  Sterimol/B4: 10.2554  Sterimol/L: 16.9014 
 
 Surface and Volume Properties
  Accessible surface: 718.663  Positive charged surface: 454.139  Negative charged surface: 231.727  Volume: 431.75
  Hydrophobic surface: 637.825  Hydrophilic surface: 80.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00392176
ASINEX-ZINC04875330