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CHEMDIV-ZINC03904627

 MMsINC code: MMs00918737
Type: Neutral
Formula: C23H21N2+
SMILES:   [nH+]1c2c(n(Cc3ccccc3C)c1\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C23H20N2/c1-18-9-5-6-12-20(18)17-25-22-14-8-7-13-21(22)24-23(25)16-15-19-10-3-2-4-11-19/h2-16H,17H2,1H3/p+1/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.435 g/mol  logS: -5.99512  SlogP: 5.24892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103569  Sterimol/B1: 2.19613  Sterimol/B2: 2.88109  Sterimol/B3: 6.54755
  Sterimol/B4: 8.96773  Sterimol/L: 15.3069 
 
 Surface and Volume Properties
  Accessible surface: 614.286  Positive charged surface: 355.257  Negative charged surface: 259.029  Volume: 347.625
  Hydrophobic surface: 573.176  Hydrophilic surface: 41.11
 
 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


MMs00918738
CHEMDIV-ZINC03904627