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COMGENEX-ZINC00252296

 MMsINC code: MMs01121023
Type: Neutral
Formula: C18H29N3O3+2
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)C([NH3+])C(CC)C
InChI:   InChI=1/C18H27N3O3/c1-3-13(2)17(19)18(22)21-8-6-20(7-9-21)11-14-4-5-15-16(10-14)24-12-23-15/h4-5,10,13,17H,3,6-9,11-12,19H2,1-2H3/p+2/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -2.3154  SlogP: -0.4346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102238  Sterimol/B1: 2.15017  Sterimol/B2: 3.55021  Sterimol/B3: 4.83847
  Sterimol/B4: 7.44681  Sterimol/L: 17.3051 
 
 Surface and Volume Properties
  Accessible surface: 606.476  Positive charged surface: 474.348  Negative charged surface: 132.128  Volume: 342.25
  Hydrophobic surface: 418.468  Hydrophilic surface: 188.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs01121024
COMGENEX-ZINC00252296