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CHEMBRIDGE-ZINC02472313

 MMsINC code: MMs00709917
Type: Neutral
Formula: C23H24ClN2+
SMILES:   Clc1ccc(cc1)CC[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C23H23ClN2/c1-2-26-22-6-4-3-5-20(22)21-15-18(9-12-23(21)26)16-25-14-13-17-7-10-19(24)11-8-17/h3-12,15,25H,2,13-14,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.912 g/mol  logS: -6.02245  SlogP: 5.30667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024076  Sterimol/B1: 2.29513  Sterimol/B2: 3.06828  Sterimol/B3: 3.4705
  Sterimol/B4: 8.26406  Sterimol/L: 20.3481 
 
 Surface and Volume Properties
  Accessible surface: 668.62  Positive charged surface: 384.981  Negative charged surface: 272.792  Volume: 376
  Hydrophobic surface: 616.875  Hydrophilic surface: 51.745
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00709918
CHEMBRIDGE-ZINC02472313