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IFLAB-ZINC04139352

 MMsINC code: MMs02021627
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C20H27N3OS/c1-15-6-8-17(9-7-15)20(24)21-16(2)19(18-5-4-14-25-18)23-12-10-22(3)11-13-23/h4-9,14,16,19H,10-13H2,1-3H3,(H,21,24)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -3.85133  SlogP: 3.25902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497823  Sterimol/B1: 2.81141  Sterimol/B2: 4.36942  Sterimol/B3: 4.49802
  Sterimol/B4: 6.25183  Sterimol/L: 18.414 
 
 Surface and Volume Properties
  Accessible surface: 623.356  Positive charged surface: 418.95  Negative charged surface: 204.406  Volume: 362.625
  Hydrophobic surface: 571.735  Hydrophilic surface: 51.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021628
IFLAB-ZINC04139352