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CHEMDIV-ZINC03907913

 MMsINC code: MMs00919904
Type: Ionized
Formula: C18H26N3O3+
SMILES:   o1nc(cc1-c1cc(OC)ccc1)C(=O)NCCC[NH+](CC)CC
InChI:   InChI=1/C18H25N3O3/c1-4-21(5-2)11-7-10-19-18(22)16-13-17(24-20-16)14-8-6-9-15(12-14)23-3/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3,(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -3.50553  SlogP: 1.3948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393738  Sterimol/B1: 2.27524  Sterimol/B2: 2.49699  Sterimol/B3: 5.10193
  Sterimol/B4: 6.60536  Sterimol/L: 20.6235 
 
 Surface and Volume Properties
  Accessible surface: 662.819  Positive charged surface: 469.712  Negative charged surface: 193.107  Volume: 341.625
  Hydrophobic surface: 515.597  Hydrophilic surface: 147.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00919903
CHEMDIV-ZINC03907913