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ENAMINE-ZINC05933297

 MMsINC code: MMs01645440
Type: Neutral
Formula: C19H30N3O3+
SMILES:   O1C(CN(CC1C)C(=O)C([NH+]1CCN(CC1)c1ccccc1O)C)C
InChI:   InChI=1/C19H29N3O3/c1-14-12-22(13-15(2)25-14)19(24)16(3)20-8-10-21(11-9-20)17-6-4-5-7-18(17)23/h4-7,14-16,23H,8-13H2,1-3H3/p+1/t14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.467 g/mol  logS: -2.31237  SlogP: 0.1214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055544  Sterimol/B1: 2.16893  Sterimol/B2: 2.51139  Sterimol/B3: 4.88982
  Sterimol/B4: 6.44642  Sterimol/L: 18.4571 
 
 Surface and Volume Properties
  Accessible surface: 615.555  Positive charged surface: 448.69  Negative charged surface: 166.865  Volume: 357.125
  Hydrophobic surface: 474.693  Hydrophilic surface: 140.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01645441
ENAMINE-ZINC05933297