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IBS-ZINC05033113

 MMsINC code: MMs01916499
Type: Neutral
Formula: C21H25ClN3+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(\N=C\C(=C\c2ccccc2)\C)CC1
InChI:   InChI=1/C21H24ClN3/c1-18(15-19-5-3-2-4-6-19)16-23-25-13-11-24(12-14-25)17-20-7-9-21(22)10-8-20/h2-10,15-16H,11-14,17H2,1H3/p+1/b18-15-,23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.905 g/mol  logS: -4.30593  SlogP: 3.3962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978726  Sterimol/B1: 2.21552  Sterimol/B2: 3.22835  Sterimol/B3: 5.33413
  Sterimol/B4: 8.817  Sterimol/L: 17.0113 
 
 Surface and Volume Properties
  Accessible surface: 675.081  Positive charged surface: 436.912  Negative charged surface: 238.168  Volume: 366.875
  Hydrophobic surface: 645.126  Hydrophilic surface: 29.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01916500
IBS-ZINC05033113