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ASINEX-ZINC01818228

 MMsINC code: MMs00258563
Type: Ionized
Formula: C18H23N2O2+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]CCCO
InChI:   InChI=1/C18H22N2O2/c21-11-5-10-19-12-14(22)13-20-17-8-3-1-6-15(17)16-7-2-4-9-18(16)20/h1-4,6-9,14,19,21-22H,5,10-13H2/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -2.95471  SlogP: 1.3676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527075  Sterimol/B1: 2.2852  Sterimol/B2: 3.26121  Sterimol/B3: 4.2269
  Sterimol/B4: 8.49058  Sterimol/L: 16.4921 
 
 Surface and Volume Properties
  Accessible surface: 573.892  Positive charged surface: 388.378  Negative charged surface: 175.955  Volume: 308.75
  Hydrophobic surface: 474.44  Hydrophilic surface: 99.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00258562
ASINEX-ZINC01818228