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AURORAFEINCHEMIE-ZINC05704877

 MMsINC code: MMs00476391
Type: Neutral
Formula: C20H27N3+2
SMILES:   [NH+]12C3C4C([NH2+]CCC4)C(C1c1[nH]c4c(c1CC2)cccc4)CC3
InChI:   InChI=1/C20H25N3/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2/p+2/t14-,15-,17+,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.457 g/mol  logS: -3.00744  SlogP: 0.87967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248191  Sterimol/B1: 3.23839  Sterimol/B2: 4.13184  Sterimol/B3: 5.36795
  Sterimol/B4: 5.72451  Sterimol/L: 13.558 
 
 Surface and Volume Properties
  Accessible surface: 531.933  Positive charged surface: 410.626  Negative charged surface: 116.484  Volume: 318.875
  Hydrophobic surface: 461.532  Hydrophilic surface: 70.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 5
 
 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


MMs00476392
AURORAFEINCHEMIE-ZINC05704877