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PUBCHEM-ZINC06044954

 MMsINC code: MMs03511413
Type: Ionized
Formula: C19H26N3O2+
SMILES:   O(C)c1cc(ccc1OC)C([NH+]1CCNCC1)c1ncccc1C
InChI:   InChI=1/C19H25N3O2/c1-14-5-4-8-21-18(14)19(22-11-9-20-10-12-22)15-6-7-16(23-2)17(13-15)24-3/h4-8,13,19-20H,9-12H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -2.07163  SlogP: 1.08022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334809  Sterimol/B1: 2.92956  Sterimol/B2: 3.50447  Sterimol/B3: 6.40927
  Sterimol/B4: 8.55151  Sterimol/L: 13.9603 
 
 Surface and Volume Properties
  Accessible surface: 591.262  Positive charged surface: 493.499  Negative charged surface: 97.7634  Volume: 341.25
  Hydrophobic surface: 536.015  Hydrophilic surface: 55.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03511412
PUBCHEM-ZINC06044954