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COMGENEX-ZINC04929195

 MMsINC code: MMs01170744
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NCCN1CCCCC1)-c1cc(ccc1)C
InChI:   InChI=1/C25H30N4O2/c1-19-7-6-8-21(17-19)29-24(25(30)26-13-16-28-14-4-3-5-15-28)18-23(27-29)20-9-11-22(31-2)12-10-20/h6-12,17-18H,3-5,13-16H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.40936  SlogP: 4.07202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035969  Sterimol/B1: 2.37137  Sterimol/B2: 2.42812  Sterimol/B3: 4.77415
  Sterimol/B4: 13.6289  Sterimol/L: 19.4 
 
 Surface and Volume Properties
  Accessible surface: 764.835  Positive charged surface: 539.118  Negative charged surface: 225.718  Volume: 424.75
  Hydrophobic surface: 704.269  Hydrophilic surface: 60.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01170745
COMGENEX-ZINC04929195