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CHEMDIV-ZINC04194058

 MMsINC code: MMs00932216
Type: Neutral
Formula: C23H27N5OS
SMILES:   S(CC(=O)Nc1cc2c(nc(N3CCN(CC3)CC)cc2C)cc1)c1ccncc1
InChI:   InChI=1/C23H27N5OS/c1-3-27-10-12-28(13-11-27)22-14-17(2)20-15-18(4-5-21(20)26-22)25-23(29)16-30-19-6-8-24-9-7-19/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -4.81964  SlogP: 3.81092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204454  Sterimol/B1: 2.46084  Sterimol/B2: 3.51533  Sterimol/B3: 5.04804
  Sterimol/B4: 5.79896  Sterimol/L: 23.8952 
 
 Surface and Volume Properties
  Accessible surface: 735.55  Positive charged surface: 526.648  Negative charged surface: 203.739  Volume: 412
  Hydrophobic surface: 589.314  Hydrophilic surface: 146.236
 
 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


MMs00932217
CHEMDIV-ZINC04194058