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ENAMINE-ZINC03499832

 MMsINC code: MMs01476194
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C22H29N3O3/c1-15-10-16(2)12-24(11-15)20(26)14-28-22(27)21-17(3)23-25(18(21)4)13-19-8-6-5-7-9-19/h5-9,15-16H,10-14H2,1-4H3/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=89.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -3.71561  SlogP: 3.47594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661989  Sterimol/B1: 2.19112  Sterimol/B2: 2.71073  Sterimol/B3: 5.51506
  Sterimol/B4: 7.38123  Sterimol/L: 19.2594 
 
 Surface and Volume Properties
  Accessible surface: 696.791  Positive charged surface: 458.244  Negative charged surface: 238.547  Volume: 388.625
  Hydrophobic surface: 569.398  Hydrophilic surface: 127.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.