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CHEMDIV-ZINC00216738

 MMsINC code: MMs00841989
Type: Neutral
Formula: C19H21N2+
SMILES:   [NH+]1(CCc2c(C1)cccc2)Cc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C19H20N2/c1-20-12-17(18-8-4-5-9-19(18)20)14-21-11-10-15-6-2-3-7-16(15)13-21/h2-9,12H,10-11,13-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.391 g/mol  logS: -3.36762  SlogP: 3.21147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159584  Sterimol/B1: 2.2323  Sterimol/B2: 3.76559  Sterimol/B3: 4.50264
  Sterimol/B4: 7.27648  Sterimol/L: 14.1671 
 
 Surface and Volume Properties
  Accessible surface: 536.249  Positive charged surface: 364.315  Negative charged surface: 168.445  Volume: 300.25
  Hydrophobic surface: 509.725  Hydrophilic surface: 26.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00841990
CHEMDIV-ZINC00216738