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ENAMINE-ZINC02721385

 MMsINC code: MMs01286341
Type: Neutral
Formula: C21H24N3O3+
SMILES:   O(C)c1cc(ccc1OC)C(=O)NC(C)c1[nH+]c2c(n1CC=C)cccc2
InChI:   InChI=1/C21H23N3O3/c1-5-12-24-17-9-7-6-8-16(17)23-20(24)14(2)22-21(25)15-10-11-18(26-3)19(13-15)27-4/h5-11,13-14H,1,12H2,2-4H3,(H,22,25)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -4.34425  SlogP: 3.5115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123567  Sterimol/B1: 2.08269  Sterimol/B2: 4.68225  Sterimol/B3: 5.85735
  Sterimol/B4: 7.1295  Sterimol/L: 17.3465 
 
 Surface and Volume Properties
  Accessible surface: 673.071  Positive charged surface: 465.684  Negative charged surface: 207.388  Volume: 371
  Hydrophobic surface: 524.785  Hydrophilic surface: 148.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01286342
ENAMINE-ZINC02721385