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IBS-ZINC02435298

 MMsINC code: MMs01863312
Type: Neutral
Formula: C23H25ClN3O+
SMILES:   Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)N(C(C)C)c1ccccc1
InChI:   InChI=1/C23H25ClN3O/c1-17(2)27(20-7-4-3-5-8-20)23(28)16-25-15-21(26-14-6-9-22(25)26)18-10-12-19(24)13-11-18/h3-5,7-8,10-13,15,17H,6,9,14,16H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.926 g/mol  logS: -5.64452  SlogP: 5.01657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141619  Sterimol/B1: 3.38891  Sterimol/B2: 4.33954  Sterimol/B3: 6.66845
  Sterimol/B4: 6.80355  Sterimol/L: 18.427 
 
 Surface and Volume Properties
  Accessible surface: 662.351  Positive charged surface: 393.095  Negative charged surface: 269.255  Volume: 383.5
  Hydrophobic surface: 577.562  Hydrophilic surface: 84.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.