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IBS-ZINC05034222

 MMsINC code: MMs01916796
Type: Tautomer
Formula: C19H22ClN3
SMILES:   Clc1cc(ccc1)\C=N\N1CCN(CC1)Cc1ccc(cc1)C
InChI:   InChI=1/C19H22ClN3/c1-16-5-7-17(8-6-16)15-22-9-11-23(12-10-22)21-14-18-3-2-4-19(20)13-18/h2-8,13-14H,9-12,15H2,1H3/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.859 g/mol  logS: -4.28147  SlogP: 4.06652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333118  Sterimol/B1: 2.67716  Sterimol/B2: 4.09316  Sterimol/B3: 4.25987
  Sterimol/B4: 5.79381  Sterimol/L: 19.4386 
 
 Surface and Volume Properties
  Accessible surface: 626.421  Positive charged surface: 391.929  Negative charged surface: 234.492  Volume: 329.5
  Hydrophobic surface: 598.812  Hydrophilic surface: 27.609
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01916795
IBS-ZINC05034222