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ENAMINE-ZINC04485178

MMsINC code: MMs01541378

Type: Neutral
Formula: C20H22N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC=C2)CC(=O)N(Cc1ccccc1)C(C)C
InChI:   InChI=1/C20H21N3O3/c1-15(2)23(12-16-8-4-3-5-9-16)19(24)14-26-20(25)17-13-22-11-7-6-10-18(22)21-17/h3-11,13,15H,12,14H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=59.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -3.61488  SlogP: 2.6601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053833  Sterimol/B1: 2.04579  Sterimol/B2: 3.44633  Sterimol/B3: 5.04498
  Sterimol/B4: 6.75658  Sterimol/L: 18.635 
 
 Surface and Volume Properties
  Accessible surface: 627.464  Positive charged surface: 415.557  Negative charged surface: 211.907  Volume: 350.5
  Hydrophobic surface: 446.67  Hydrophilic surface: 180.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01541379
ENAMINE-ZINC04485178