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MAYBRIDGE-ZINC00240011

 MMsINC code: MMs02147469
Type: Neutral
Formula: C19H21N2+
SMILES:   [NH+]1(CCc2c(C1)cccc2)Cc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C19H20N2/c1-14-18(17-8-4-5-9-19(17)20-14)13-21-11-10-15-6-2-3-7-16(15)12-21/h2-9,20H,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.391 g/mol  logS: -3.787  SlogP: 3.15029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211315  Sterimol/B1: 2.23524  Sterimol/B2: 3.29832  Sterimol/B3: 5.21457
  Sterimol/B4: 8.27116  Sterimol/L: 14.0791 
 
 Surface and Volume Properties
  Accessible surface: 535.444  Positive charged surface: 338.847  Negative charged surface: 192.692  Volume: 299
  Hydrophobic surface: 494.727  Hydrophilic surface: 40.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02147470
MAYBRIDGE-ZINC00240011