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PUBCHEM-ZINC05985218

 MMsINC code: MMs03477601
Type: Ionized
Formula: C20H28N3O2+
SMILES:   O(C)c1c(cccc1OC)C([NH+]1CCNCC1)c1ncc(cc1)CC
InChI:   InChI=1/C20H27N3O2/c1-4-15-8-9-17(22-14-15)19(23-12-10-21-11-13-23)16-6-5-7-18(24-2)20(16)25-3/h5-9,14,19,21H,4,10-13H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -2.58685  SlogP: 1.33417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169077  Sterimol/B1: 3.19815  Sterimol/B2: 4.70215  Sterimol/B3: 5.08737
  Sterimol/B4: 8.19449  Sterimol/L: 16.7535 
 
 Surface and Volume Properties
  Accessible surface: 628.4  Positive charged surface: 519.004  Negative charged surface: 109.396  Volume: 359.375
  Hydrophobic surface: 559.782  Hydrophilic surface: 68.618
 
 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:


MMs03477600
PUBCHEM-ZINC05985218