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COMGENEX-ZINC06690352

 MMsINC code: MMs01185683
Type: Neutral
Formula: C24H34N4O2
SMILES:   O1CCN(CC1)CCN(C(=O)C1CCC1)Cc1nccn1Cc1cc(ccc1C)C
InChI:   InChI=1/C24H34N4O2/c1-19-6-7-20(2)22(16-19)17-27-9-8-25-23(27)18-28(24(29)21-4-3-5-21)11-10-26-12-14-30-15-13-26/h6-9,16,21H,3-5,10-15,17-18H2,1-2H3

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Potential Energy
Epot(MMFF94)=112.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -3.48426  SlogP: 3.54194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332021  Sterimol/B1: 2.17621  Sterimol/B2: 2.90578  Sterimol/B3: 8.86356
  Sterimol/B4: 10.435  Sterimol/L: 14.6622 
 
 Surface and Volume Properties
  Accessible surface: 687.653  Positive charged surface: 401.359  Negative charged surface: 138.507  Volume: 425.75
  Hydrophobic surface: 636.075  Hydrophilic surface: 51.578
 
 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


MMs01185684
COMGENEX-ZINC06690352