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ASINEX-ZINC05004117

 MMsINC code: MMs00433521
Type: Ionized
Formula: C19H24NO3+
SMILES:   O1C2C34C(C(Cc5c3c1c(OC)cc5)C[NH+](C4)C)C=CC2OC
InChI:   InChI=1/C19H23NO3/c1-20-9-12-8-11-4-6-14(21-2)17-16(11)19(10-20)13(12)5-7-15(22-3)18(19)23-17/h4-7,12-13,15,18H,8-10H2,1-3H3/p+1/t12-,13-,15+,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.405 g/mol  logS: -2.25495  SlogP: 0.59557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321066  Sterimol/B1: 2.30608  Sterimol/B2: 2.53017  Sterimol/B3: 6.95388
  Sterimol/B4: 8.09855  Sterimol/L: 12.7966 
 
 Surface and Volume Properties
  Accessible surface: 529.995  Positive charged surface: 453.604  Negative charged surface: 76.3909  Volume: 309.125
  Hydrophobic surface: 452.271  Hydrophilic surface: 77.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs00433520
ASINEX-ZINC05004117