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ENAMINE-ZINC03318113

 MMsINC code: MMs01368355
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(C)c1ccccc1C(=O)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C18H22N2O2/c1-20(2)16(14-9-5-4-6-10-14)13-19-18(21)15-11-7-8-12-17(15)22-3/h4-12,16H,13H2,1-3H3,(H,19,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -3.24718  SlogP: 2.8234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813038  Sterimol/B1: 2.30499  Sterimol/B2: 3.72392  Sterimol/B3: 5.74452
  Sterimol/B4: 6.02523  Sterimol/L: 15.9457 
 
 Surface and Volume Properties
  Accessible surface: 558.783  Positive charged surface: 400.508  Negative charged surface: 158.275  Volume: 306.625
  Hydrophobic surface: 519.437  Hydrophilic surface: 39.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01368356
ENAMINE-ZINC03318113