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CHEMBLOCK-ZINC04575350

 MMsINC code: MMs00557797
Type: Neutral
Formula: C25H24ClN2+
SMILES:   Clc1ccc(cc1)\C=C\c1[nH+]c2c(n1Cc1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C25H23ClN2/c1-18(2)21-12-7-20(8-13-21)17-28-24-6-4-3-5-23(24)27-25(28)16-11-19-9-14-22(26)15-10-19/h3-16,18H,17H2,1-2H3/p+1/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.934 g/mol  logS: -7.75985  SlogP: 6.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106845  Sterimol/B1: 2.29523  Sterimol/B2: 3.23266  Sterimol/B3: 4.33113
  Sterimol/B4: 11.9105  Sterimol/L: 15.8111 
 
 Surface and Volume Properties
  Accessible surface: 660.152  Positive charged surface: 375.912  Negative charged surface: 284.24  Volume: 396.875
  Hydrophobic surface: 584.594  Hydrophilic surface: 75.558
 
 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


MMs00557798
CHEMBLOCK-ZINC04575350