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CHEMBRIDGE-ZINC04114915

 MMsINC code: MMs00761847
Type: Neutral
Formula: C19H20BrN2+
SMILES:   Brc1cc(ccc1)\C=C\c1[nH+]c2c(n1CCCC)cccc2
InChI:   InChI=1/C19H19BrN2/c1-2-3-13-22-18-10-5-4-9-17(18)21-19(22)12-11-15-7-6-8-16(20)14-15/h4-12,14H,2-3,13H2,1H3/p+1/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.287 g/mol  logS: -5.88789  SlogP: 5.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596915  Sterimol/B1: 2.17193  Sterimol/B2: 2.52852  Sterimol/B3: 5.15507
  Sterimol/B4: 10.3291  Sterimol/L: 16.0383 
 
 Surface and Volume Properties
  Accessible surface: 610.72  Positive charged surface: 338.191  Negative charged surface: 272.529  Volume: 331.625
  Hydrophobic surface: 541.022  Hydrophilic surface: 69.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00761848
CHEMBRIDGE-ZINC04114915