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CHEMBRIDGE-ZINC05010106

 MMsINC code: MMs00825951
Type: Tautomer
Formula: C22H28ClN3
SMILES:   Clc1ccccc1CN1CCN(\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/b24-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.94 g/mol  logS: -5.82713  SlogP: 5.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885283  Sterimol/B1: 2.47102  Sterimol/B2: 3.16473  Sterimol/B3: 5.28078
  Sterimol/B4: 8.23956  Sterimol/L: 16.2497 
 
 Surface and Volume Properties
  Accessible surface: 635.227  Positive charged surface: 417.926  Negative charged surface: 217.301  Volume: 377.75
  Hydrophobic surface: 541.686  Hydrophilic surface: 93.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00825950
CHEMBRIDGE-ZINC05010106