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ENAMINE-ZINC03398318

 MMsINC code: MMs01418436
Type: Tautomer
Formula: C20H27N3S
SMILES:   S=C(N(Cc1ccccc1)CCCN(C)C)NCc1ccccc1
InChI:   InChI=1/C20H27N3S/c1-22(2)14-9-15-23(17-19-12-7-4-8-13-19)20(24)21-16-18-10-5-3-6-11-18/h3-8,10-13H,9,14-17H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.523 g/mol  logS: -4.58738  SlogP: 4.0478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073104  Sterimol/B1: 3.63188  Sterimol/B2: 4.04894  Sterimol/B3: 4.05942
  Sterimol/B4: 8.41783  Sterimol/L: 17.2925 
 
 Surface and Volume Properties
  Accessible surface: 637.298  Positive charged surface: 429.778  Negative charged surface: 207.52  Volume: 361.75
  Hydrophobic surface: 569.622  Hydrophilic surface: 67.676
 
 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:


MMs01418435
ENAMINE-ZINC03398318