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ENAMINE-ZINC02663871

 MMsINC code: MMs01283999
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)NCc2ccc(cc2)C)C(=O)NC12CC(CC(C2)C)(C)C
InChI:   InChI=1/C21H29N3O3/c1-14-5-7-16(8-6-14)11-22-17(25)12-24-18(26)21(23-19(24)27)10-15(2)9-20(3,4)13-21/h5-8,15H,9-13H2,1-4H3,(H,22,25)(H,23,27)/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -5.46568  SlogP: 3.01442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698229  Sterimol/B1: 3.36965  Sterimol/B2: 4.37866  Sterimol/B3: 4.60299
  Sterimol/B4: 5.35194  Sterimol/L: 19.2303 
 
 Surface and Volume Properties
  Accessible surface: 657.554  Positive charged surface: 441.866  Negative charged surface: 215.687  Volume: 373.25
  Hydrophobic surface: 477.079  Hydrophilic surface: 180.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.