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COMGENEX-ZINC06690451

 MMsINC code: MMs01185843
Type: Neutral
Formula: C20H29N3O2
SMILES:   O(CCN(Cc1nccn1Cc1ccccc1)C(=O)CC(C)(C)C)C
InChI:   InChI=1/C20H29N3O2/c1-20(2,3)14-19(24)23(12-13-25-4)16-18-21-10-11-22(18)15-17-8-6-5-7-9-17/h5-11H,12-16H2,1-4H3

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Potential Energy
Epot(MMFF94)=90.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -3.4204  SlogP: 3.8754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999716  Sterimol/B1: 2.06208  Sterimol/B2: 5.31675  Sterimol/B3: 5.6905
  Sterimol/B4: 6.56236  Sterimol/L: 16.7886 
 
 Surface and Volume Properties
  Accessible surface: 619.266  Positive charged surface: 457.427  Negative charged surface: 161.84  Volume: 363.125
  Hydrophobic surface: 523.504  Hydrophilic surface: 95.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.