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ENAMINE-ZINC03499903

 MMsINC code: MMs01476223
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)N1CCC(CC1)C
InChI:   InChI=1/C21H27N3O3/c1-15-9-11-23(12-10-15)19(25)14-27-21(26)20-16(2)22-24(17(20)3)13-18-7-5-4-6-8-18/h4-8,15H,9-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=80.4157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.82729  SlogP: 3.22994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491988  Sterimol/B1: 2.06052  Sterimol/B2: 2.90111  Sterimol/B3: 4.46548
  Sterimol/B4: 8.35833  Sterimol/L: 20.0806 
 
 Surface and Volume Properties
  Accessible surface: 680.671  Positive charged surface: 451.823  Negative charged surface: 228.847  Volume: 371.5
  Hydrophobic surface: 565.745  Hydrophilic surface: 114.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.