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ASINEX-ZINC00786382

 MMsINC code: MMs00163908
Type: Tautomer
Formula: C22H27N3S
SMILES:   S=C(NCC(C)=C)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H27N3S/c1-18(2)17-23-22(26)25-15-13-24(14-16-25)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21H,1,13-17H2,2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.545 g/mol  logS: -5.04763  SlogP: 3.9397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937497  Sterimol/B1: 3.24477  Sterimol/B2: 4.73299  Sterimol/B3: 5.75585
  Sterimol/B4: 6.2929  Sterimol/L: 16.5503 
 
 Surface and Volume Properties
  Accessible surface: 662.358  Positive charged surface: 409.045  Negative charged surface: 253.313  Volume: 380
  Hydrophobic surface: 558.704  Hydrophilic surface: 103.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00163907
ASINEX-ZINC00786382