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PUBCHEM-ZINC02948949

 MMsINC code: MMs02964939
Type: Neutral
Formula: C23H29N5OS
SMILES:   S=C1N=C(NCc2ccc(cc2)C(=O)NCCCN(CC)CC)c2c(N1)cccc2
InChI:   InChI=1/C23H29N5OS/c1-3-28(4-2)15-7-14-24-22(29)18-12-10-17(11-13-18)16-25-21-19-8-5-6-9-20(19)26-23(30)27-21/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H,24,29)(H2,25,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.585 g/mol  logS: -5.93574  SlogP: 3.6615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507231  Sterimol/B1: 3.25663  Sterimol/B2: 3.55385  Sterimol/B3: 5.97748
  Sterimol/B4: 7.33264  Sterimol/L: 21.7299 
 
 Surface and Volume Properties
  Accessible surface: 775.029  Positive charged surface: 485.568  Negative charged surface: 289.461  Volume: 421.75
  Hydrophobic surface: 555.043  Hydrophilic surface: 219.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02964940
PUBCHEM-ZINC02948949