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NCID-ZINC05488046

 MMsINC code: MMs02465819
Type: Ionized
Formula: C23H34N3O4+
SMILES:   O(C)c1cc(ccc1OC)CC[NH2+]CC(O)CO\N=C(/C)\c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H33N3O4/c1-17(19-7-9-20(10-8-19)26(2)3)25-30-16-21(27)15-24-13-12-18-6-11-22(28-4)23(14-18)29-5/h6-11,14,21,24,27H,12-13,15-16H2,1-5H3/p+1/b25-17-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -3.32225  SlogP: 1.67737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626567  Sterimol/B1: 2.22452  Sterimol/B2: 3.77946  Sterimol/B3: 5.55432
  Sterimol/B4: 9.62251  Sterimol/L: 22.8453 
 
 Surface and Volume Properties
  Accessible surface: 811.458  Positive charged surface: 667.434  Negative charged surface: 144.024  Volume: 435.25
  Hydrophobic surface: 722.22  Hydrophilic surface: 89.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02465818
NCID-ZINC05488046