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COMGENEX-ZINC04753516

 MMsINC code: MMs01157837
Type: Neutral
Formula: C25H38N4O2
SMILES:   O=C(N(CCCC)CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1C)CC(C)C
InChI:   InChI=1/C25H38N4O2/c1-8-9-14-28(24(31)15-18(2)3)17-23(30)26-22-16-21(25(5,6)7)27-29(22)20-13-11-10-12-19(20)4/h10-13,16,18H,8-9,14-15,17H2,1-7H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.605 g/mol  logS: -5.48166  SlogP: 5.09152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173642  Sterimol/B1: 2.48859  Sterimol/B2: 3.3633  Sterimol/B3: 7.94434
  Sterimol/B4: 9.42981  Sterimol/L: 16.4933 
 
 Surface and Volume Properties
  Accessible surface: 795.349  Positive charged surface: 542.342  Negative charged surface: 253.008  Volume: 452.25
  Hydrophobic surface: 632.992  Hydrophilic surface: 162.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.