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IFLAB-ZINC04139953

 MMsINC code: MMs02022221
Type: Neutral
Formula: C20H23N3OS
SMILES:   s1cccc1C(N1CCN(CC1)CC)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C20H23N3OS/c1-2-22-10-12-23(13-11-22)19(17-6-4-14-25-17)16-8-7-15-5-3-9-21-18(15)20(16)24/h3-9,14,19,24H,2,10-13H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -3.43143  SlogP: 3.8243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100972  Sterimol/B1: 3.26944  Sterimol/B2: 3.71235  Sterimol/B3: 4.3766
  Sterimol/B4: 8.05469  Sterimol/L: 16.7015 
 
 Surface and Volume Properties
  Accessible surface: 598.641  Positive charged surface: 414.982  Negative charged surface: 178.559  Volume: 345.125
  Hydrophobic surface: 523.882  Hydrophilic surface: 74.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02022222
IFLAB-ZINC04139953