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ENAMINE-ZINC03464936

 MMsINC code: MMs01459090
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C22H26N2O3/c1-14-10-15(2)12-24(11-14)20(25)13-27-22(26)21-16-6-3-4-8-18(16)23-19-9-5-7-17(19)21/h3-4,6,8,14-15H,5,7,9-13H2,1-2H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.15301  SlogP: 3.38474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750983  Sterimol/B1: 2.7005  Sterimol/B2: 4.39039  Sterimol/B3: 5.74025
  Sterimol/B4: 7.62232  Sterimol/L: 16.9969 
 
 Surface and Volume Properties
  Accessible surface: 643.742  Positive charged surface: 429.045  Negative charged surface: 209.868  Volume: 361.25
  Hydrophobic surface: 523.675  Hydrophilic surface: 120.067
 
 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.