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COMGENEX-ZINC06677150

 MMsINC code: MMs01179595
Type: Neutral
Formula: C24H31N3O3
SMILES:   O(C(C)(C)C)C(=O)NC(CN(C(=O)C1CC1c1ccccc1)Cc1ncccc1)C
InChI:   InChI=1/C24H31N3O3/c1-17(26-23(29)30-24(2,3)4)15-27(16-19-12-8-9-13-25-19)22(28)21-14-20(21)18-10-6-5-7-11-18/h5-13,17,20-21H,14-16H2,1-4H3,(H,26,29)/t17-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -3.68905  SlogP: 4.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226993  Sterimol/B1: 2.17565  Sterimol/B2: 6.97887  Sterimol/B3: 7.48388
  Sterimol/B4: 7.76105  Sterimol/L: 14.367 
 
 Surface and Volume Properties
  Accessible surface: 712.742  Positive charged surface: 480.921  Negative charged surface: 231.821  Volume: 418.75
  Hydrophobic surface: 591.204  Hydrophilic surface: 121.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.