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PUBCHEM-ZINC04057397

 MMsINC code: MMs03088703
Type: Neutral
Formula: C24H28N4O2
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NCc2cccnc2)c1C)-c1ccccc1C
InChI:   InChI=1/C24H28N4O2/c1-17-7-3-4-10-21(17)24-27-22(18(2)30-24)16-28-12-6-9-20(15-28)23(29)26-14-19-8-5-11-25-13-19/h3-5,7-8,10-11,13,20H,6,9,12,14-16H2,1-2H3,(H,26,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.68794  SlogP: 4.41464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749565  Sterimol/B1: 2.33906  Sterimol/B2: 4.40595  Sterimol/B3: 5.95127
  Sterimol/B4: 6.19986  Sterimol/L: 20.845 
 
 Surface and Volume Properties
  Accessible surface: 730.69  Positive charged surface: 501.932  Negative charged surface: 228.758  Volume: 404.625
  Hydrophobic surface: 640.402  Hydrophilic surface: 90.288
 
 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


MMs03088704
PUBCHEM-ZINC04057397