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ASINEX-ZINC00182169

 MMsINC code: MMs00086577
Type: Ionized
Formula: C16H20NO+
SMILES:   O(C)c1ccc(cc1)C[NH2+]Cc1ccc(cc1)C
InChI:   InChI=1/C16H19NO/c1-13-3-5-14(6-4-13)11-17-12-15-7-9-16(18-2)10-8-15/h3-10,17H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -3.39319  SlogP: 2.80002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883235  Sterimol/B1: 2.39554  Sterimol/B2: 3.54746  Sterimol/B3: 4.28331
  Sterimol/B4: 6.06209  Sterimol/L: 17.1245 
 
 Surface and Volume Properties
  Accessible surface: 533.837  Positive charged surface: 372.171  Negative charged surface: 161.666  Volume: 267.625
  Hydrophobic surface: 496.553  Hydrophilic surface: 37.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00086576
ASINEX-ZINC00182169