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ASINEX-ZINC00785855

 MMsINC code: MMs00163724
Type: Ionized
Formula: C21H35N2O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH+]1CCC(CC1)C(=O)NCCC(C)C
InChI:   InChI=1/C21H34N2O4/c1-15(2)6-9-22-21(24)17-7-10-23(11-8-17)14-16-12-18(25-3)20(27-5)19(13-16)26-4/h12-13,15,17H,6-11,14H2,1-5H3,(H,22,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.521 g/mol  logS: -3.42393  SlogP: 1.936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107559  Sterimol/B1: 4.07664  Sterimol/B2: 4.74394  Sterimol/B3: 5.09531
  Sterimol/B4: 6.57462  Sterimol/L: 20.0224 
 
 Surface and Volume Properties
  Accessible surface: 730.672  Positive charged surface: 621.753  Negative charged surface: 108.919  Volume: 398.125
  Hydrophobic surface: 613.541  Hydrophilic surface: 117.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00163723
ASINEX-ZINC00785855