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ASINEX-ZINC04873204

 MMsINC code: MMs00391094
Type: Ionized
Formula: C24H33N6+
SMILES:   [NH+]1(CCN(CC1)C(CC(C)C)c1nnnn1Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C24H32N6/c1-20(2)17-23(24-25-26-27-30(24)19-22-11-7-4-8-12-22)29-15-13-28(14-16-29)18-21-9-5-3-6-10-21/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)=88.3206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.57 g/mol  logS: -4.0503  SlogP: 2.8376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105581  Sterimol/B1: 2.44991  Sterimol/B2: 3.34909  Sterimol/B3: 5.17082
  Sterimol/B4: 8.84625  Sterimol/L: 18.7407 
 
 Surface and Volume Properties
  Accessible surface: 696.004  Positive charged surface: 449.785  Negative charged surface: 212.765  Volume: 428.375
  Hydrophobic surface: 600.342  Hydrophilic surface: 95.662
 
 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:


MMs00391092
ASINEX-ZINC04873204