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CHEMBRIDGE-ZINC05010106

 MMsINC code: MMs00825950
Type: Neutral
Formula: C22H29ClN3+
SMILES:   Clc1ccccc1C[NH+]1CCN(\N=C/c2ccc(cc2)C(C)(C)C)CC1
InChI:   InChI=1/C22H28ClN3/c1-22(2,3)20-10-8-18(9-11-20)16-24-26-14-12-25(13-15-26)17-19-6-4-5-7-21(19)23/h4-11,16H,12-15,17H2,1-3H3/p+1/b24-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.948 g/mol  logS: -5.80274  SlogP: 3.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085029  Sterimol/B1: 3.90497  Sterimol/B2: 4.75892  Sterimol/B3: 5.35307
  Sterimol/B4: 5.49254  Sterimol/L: 17.8465 
 
 Surface and Volume Properties
  Accessible surface: 662.416  Positive charged surface: 451.898  Negative charged surface: 210.518  Volume: 388.625
  Hydrophobic surface: 582.851  Hydrophilic surface: 79.565
 
 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


MMs00825951
CHEMBRIDGE-ZINC05010106