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ENAMINE-ZINC03348689

 MMsINC code: MMs01388083
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1c2c(nc1-c1ccccc1C(=O)N1CCN(CC1)CCC)cccc2
InChI:   InChI=1/C21H23N3OS/c1-2-11-23-12-14-24(15-13-23)21(25)17-8-4-3-7-16(17)20-22-18-9-5-6-10-19(18)26-20/h3-10H,2,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -5.3715  SlogP: 4.1311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062603  Sterimol/B1: 2.48956  Sterimol/B2: 4.4849  Sterimol/B3: 5.13051
  Sterimol/B4: 7.53418  Sterimol/L: 18.1265 
 
 Surface and Volume Properties
  Accessible surface: 629.739  Positive charged surface: 425  Negative charged surface: 204.739  Volume: 357.625
  Hydrophobic surface: 559.729  Hydrophilic surface: 70.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01388084
ENAMINE-ZINC03348689