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COMGENEX-ZINC06690598

 MMsINC code: MMs01186040
Type: Neutral
Formula: C24H36N4O2
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)CC(C)C
InChI:   InChI=1/C24H36N4O2/c1-19(2)15-24(29)28(10-9-26-11-13-30-14-12-26)18-23-25-7-8-27(23)17-22-16-20(3)5-6-21(22)4/h5-8,16,19H,9-15,17-18H2,1-4H3

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Potential Energy
Epot(MMFF94)=108.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -3.89975  SlogP: 3.78794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265405  Sterimol/B1: 2.27778  Sterimol/B2: 2.54495  Sterimol/B3: 8.64208
  Sterimol/B4: 11.4701  Sterimol/L: 15.238 
 
 Surface and Volume Properties
  Accessible surface: 703.445  Positive charged surface: 527.499  Negative charged surface: 175.946  Volume: 433.875
  Hydrophobic surface: 611.229  Hydrophilic surface: 92.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01186041
COMGENEX-ZINC06690598