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COMGENEX-ZINC04421074

 MMsINC code: MMs01138213
Type: Neutral
Formula: C25H36N4O2
SMILES:   O=C(NCCCN(C)C)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1N(C)C
InChI:   InChI=1/C25H36N4O2/c1-25(2,3)19-11-9-18(10-12-19)23(30)27-20-13-14-22(29(6)7)21(17-20)24(31)26-15-8-16-28(4)5/h9-14,17H,8,15-16H2,1-7H3,(H,26,31)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.589 g/mol  logS: -5.54765  SlogP: 3.9839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411516  Sterimol/B1: 2.90371  Sterimol/B2: 4.23778  Sterimol/B3: 5.9797
  Sterimol/B4: 9.56425  Sterimol/L: 17.9586 
 
 Surface and Volume Properties
  Accessible surface: 790.745  Positive charged surface: 611.606  Negative charged surface: 179.139  Volume: 446.5
  Hydrophobic surface: 670.271  Hydrophilic surface: 120.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01138214
COMGENEX-ZINC04421074