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ASINEX-ZINC04618589

 MMsINC code: MMs00356508
Type: Neutral
Formula: C23H31N6+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(c1ncccc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H30N6/c1-23(2,3)29-22(25-26-27-29)21(20-11-7-8-14-24-20)28-15-12-19(13-16-28)17-18-9-5-4-6-10-18/h4-11,14,19,21H,12-13,15-17H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.543 g/mol  logS: -3.32419  SlogP: 2.85707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112093  Sterimol/B1: 2.14657  Sterimol/B2: 4.40995  Sterimol/B3: 4.54366
  Sterimol/B4: 10.7679  Sterimol/L: 16.3051 
 
 Surface and Volume Properties
  Accessible surface: 673.665  Positive charged surface: 425.19  Negative charged surface: 215.571  Volume: 411.125
  Hydrophobic surface: 593.169  Hydrophilic surface: 80.496
 
 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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Ions/Tautomers related molecules


MMs00356509
ASINEX-ZINC04618589