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CHEMDIV-ZINC06748634

 MMsINC code: MMs01010989
Type: Neutral
Formula: C23H24N4OS
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C23H24N4OS/c1-3-25-10-12-26(13-11-25)22(28)18-8-9-20-21(14-18)29-23-24-19(15-27(20)23)17-6-4-16(2)5-7-17/h4-9,14-15H,3,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -6.19594  SlogP: 4.09002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294095  Sterimol/B1: 2.6468  Sterimol/B2: 2.96404  Sterimol/B3: 4.969
  Sterimol/B4: 6.20801  Sterimol/L: 22.6232 
 
 Surface and Volume Properties
  Accessible surface: 699.014  Positive charged surface: 428.398  Negative charged surface: 270.617  Volume: 386.875
  Hydrophobic surface: 596.02  Hydrophilic surface: 102.994
 
 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


MMs01010990
CHEMDIV-ZINC06748634