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CHEMDIV-ZINC06737262

 MMsINC code: MMs01005466
Type: Neutral
Formula: C23H24N4OS
SMILES:   s1cccc1CN1C(Nc2ccc(cc2)CN2CCCC2)c2ncccc2C1=O
InChI:   InChI=1/C23H24N4OS/c28-23-20-6-3-11-24-21(20)22(27(23)16-19-5-4-14-29-19)25-18-9-7-17(8-10-18)15-26-12-1-2-13-26/h3-11,14,22,25H,1-2,12-13,15-16H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -3.91213  SlogP: 5.1339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784829  Sterimol/B1: 3.27561  Sterimol/B2: 3.29402  Sterimol/B3: 4.57999
  Sterimol/B4: 8.83014  Sterimol/L: 18.1314 
 
 Surface and Volume Properties
  Accessible surface: 656.565  Positive charged surface: 449.102  Negative charged surface: 207.463  Volume: 391.375
  Hydrophobic surface: 579.317  Hydrophilic surface: 77.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01005467
CHEMDIV-ZINC06737262