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ASINEX-ZINC04065076

 MMsINC code: MMs00299992
Type: Neutral
Formula: C20H31N2O4+
SMILES:   O(C(=O)C[n+]1cc(ccc1)C(=O)NCCO)C1CC(CCC1C)C(C)C
InChI:   InChI=1/C20H30N2O4/c1-14(2)16-7-6-15(3)18(11-16)26-19(24)13-22-9-4-5-17(12-22)20(25)21-8-10-23/h4-5,9,12,14-16,18,23H,6-8,10-11,13H2,1-3H3/p+1/t15-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.478 g/mol  logS: -3.56669  SlogP: 1.9666  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0457284  Sterimol/B1: 2.15573  Sterimol/B2: 3.18757  Sterimol/B3: 4.84524
  Sterimol/B4: 7.69623  Sterimol/L: 18.5343 
 
 Surface and Volume Properties
  Accessible surface: 679.944  Positive charged surface: 512.311  Negative charged surface: 167.633  Volume: 368
  Hydrophobic surface: 477.88  Hydrophilic surface: 202.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.