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ASINEX-ZINC04849642

 MMsINC code: MMs00380042
Type: Neutral
Formula: C20H31N6+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)C(CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H30N6/c1-2-19(20-21-22-23-26(20)18-11-7-4-8-12-18)25-15-13-24(14-16-25)17-9-5-3-6-10-17/h3,5-6,9-10,18-19H,2,4,7-8,11-16H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.51 g/mol  logS: -2.77906  SlogP: 2.2255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737442  Sterimol/B1: 2.44406  Sterimol/B2: 3.09582  Sterimol/B3: 5.44891
  Sterimol/B4: 8.51266  Sterimol/L: 18.1257 
 
 Surface and Volume Properties
  Accessible surface: 633.188  Positive charged surface: 437.964  Negative charged surface: 161.328  Volume: 374.625
  Hydrophobic surface: 565.476  Hydrophilic surface: 67.712
 
 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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Ions/Tautomers related molecules


MMs00380043
ASINEX-ZINC04849642