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ENAMINE-ZINC05797809

 MMsINC code: MMs01640168
Type: Neutral
Formula: C20H27N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)N2CC(CCC2)C)C1=O)CC
InChI:   InChI=1/C20H27N3O4/c1-4-20(15-7-9-16(27-3)10-8-15)18(25)23(19(26)21-20)13-17(24)22-11-5-6-14(2)12-22/h7-10,14H,4-6,11-13H2,1-3H3,(H,21,26)/t14-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -3.40425  SlogP: 2.4223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635312  Sterimol/B1: 2.30277  Sterimol/B2: 3.51773  Sterimol/B3: 4.14029
  Sterimol/B4: 9.92494  Sterimol/L: 16.8615 
 
 Surface and Volume Properties
  Accessible surface: 631.192  Positive charged surface: 448.531  Negative charged surface: 182.661  Volume: 360.625
  Hydrophobic surface: 480.126  Hydrophilic surface: 151.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.