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CHEMDIV-ZINC06938006

 MMsINC code: MMs01065281
Type: Neutral
Formula: C19H24N4OS
SMILES:   S(C)c1nc(C)c(cn1)C(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C19H24N4OS/c1-14-17(12-20-19(21-14)25-2)18(24)22-16-8-10-23(11-9-16)13-15-6-4-3-5-7-15/h3-7,12,16H,8-11,13H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -4.58857  SlogP: 3.16772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906704  Sterimol/B1: 2.12463  Sterimol/B2: 4.35277  Sterimol/B3: 4.74914
  Sterimol/B4: 7.09997  Sterimol/L: 18.8026 
 
 Surface and Volume Properties
  Accessible surface: 644.62  Positive charged surface: 433.725  Negative charged surface: 210.895  Volume: 351.125
  Hydrophobic surface: 542.938  Hydrophilic surface: 101.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01065282
CHEMDIV-ZINC06938006