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ENAMINE-ZINC04979669

 MMsINC code: MMs01571520
Type: Neutral
Formula: C23H29N3O4
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C(C)(C)C)C(C(=O)NC(=O)NC)C
InChI:   InChI=1/C23H29N3O4/c1-13(20(27)26-22(29)24-5)30-21(28)19-15-8-6-7-9-17(15)25-18-11-10-14(12-16(18)19)23(2,3)4/h6-9,13-14H,10-12H2,1-5H3,(H2,24,26,27,29)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -6.23315  SlogP: 3.38664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651744  Sterimol/B1: 3.16814  Sterimol/B2: 3.66179  Sterimol/B3: 4.31129
  Sterimol/B4: 10.3009  Sterimol/L: 17.5853 
 
 Surface and Volume Properties
  Accessible surface: 685.38  Positive charged surface: 447.454  Negative charged surface: 232.615  Volume: 399
  Hydrophobic surface: 475.171  Hydrophilic surface: 210.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.