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ENAMINE-ZINC06384200

 MMsINC code: MMs01662739
Type: Neutral
Formula: C20H26N2O3
SMILES:   O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C20H26N2O3/c1-13-6-5-9-17(14(13)2)22-19(23)12-25-20(24)10-15-11-21-18-8-4-3-7-16(15)18/h3-4,7-8,11,13-14,17,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -4.47868  SlogP: 3.19447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0599366  Sterimol/B1: 2.29397  Sterimol/B2: 4.5869  Sterimol/B3: 4.9534
  Sterimol/B4: 5.79457  Sterimol/L: 18.3963 
 
 Surface and Volume Properties
  Accessible surface: 636.51  Positive charged surface: 421.654  Negative charged surface: 211.305  Volume: 344.25
  Hydrophobic surface: 486.07  Hydrophilic surface: 150.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.