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NCID-ZINC01645564

 MMsINC code: MMs02286391
Type: Neutral
Formula: C21H20N3+
SMILES:   [NH+]12C(c3[nH]c4c(c3CC1)cccc4)c1[nH]c3c(c1CC2)cccc3
InChI:   InChI=1/C21H19N3/c1-3-7-17-13(5-1)15-9-11-24-12-10-16-14-6-2-4-8-18(14)23-20(16)21(24)19(15)22-17/h1-8,21-23H,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.412 g/mol  logS: -4.25322  SlogP: 2.83114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494591  Sterimol/B1: 2.38335  Sterimol/B2: 3.83478  Sterimol/B3: 4.09047
  Sterimol/B4: 6.75116  Sterimol/L: 16.0002 
 
 Surface and Volume Properties
  Accessible surface: 547.012  Positive charged surface: 358.962  Negative charged surface: 177.511  Volume: 316.5
  Hydrophobic surface: 495.076  Hydrophilic surface: 51.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02286392
NCID-ZINC01645564