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ENAMINE-ZINC04515040

 MMsINC code: MMs01544817
Type: Neutral
Formula: C22H31N3O3
SMILES:   O=C1N(CC(=O)N(Cc2ccccc2)C(C)(C)C)C(=O)NC12CCCCC2C
InChI:   InChI=1/C22H31N3O3/c1-16-10-8-9-13-22(16)19(27)24(20(28)23-22)15-18(26)25(21(2,3)4)14-17-11-6-5-7-12-17/h5-7,11-12,16H,8-10,13-15H2,1-4H3,(H,23,28)/t16-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -4.52351  SlogP: 3.5808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122433  Sterimol/B1: 2.22021  Sterimol/B2: 4.82462  Sterimol/B3: 6.29747
  Sterimol/B4: 6.47151  Sterimol/L: 16.197 
 
 Surface and Volume Properties
  Accessible surface: 622.704  Positive charged surface: 409.541  Negative charged surface: 213.163  Volume: 380.125
  Hydrophobic surface: 474.709  Hydrophilic surface: 147.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.