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PUBCHEM-ZINC06523792

 MMsINC code: MMs03781846
Type: Neutral
Formula: C21H23N3S
SMILES:   s1cccc1/C(=N/c1cc(ccc1)CCN(Cc1ccccc1)C)/N
InChI:   InChI=1/C21H23N3S/c1-24(16-18-7-3-2-4-8-18)13-12-17-9-5-10-19(15-17)23-21(22)20-11-6-14-25-20/h2-11,14-15H,12-13,16H2,1H3,(H2,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.502 g/mol  logS: -5.06312  SlogP: 4.72597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335996  Sterimol/B1: 2.80392  Sterimol/B2: 3.75541  Sterimol/B3: 4.76374
  Sterimol/B4: 7.17042  Sterimol/L: 19.0656 
 
 Surface and Volume Properties
  Accessible surface: 649.731  Positive charged surface: 376.764  Negative charged surface: 272.966  Volume: 356.125
  Hydrophobic surface: 596.73  Hydrophilic surface: 53.001
 
 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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Ions/Tautomers related molecules


MMs03781847
PUBCHEM-ZINC06523792