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ASINEX-ZINC02738648

 MMsINC code: MMs00277215
Type: Neutral
Formula: C16H19NO
SMILES:   O(C)c1ccc(cc1)CCNCc1ccccc1
InChI:   InChI=1/C16H19NO/c1-18-16-9-7-14(8-10-16)11-12-17-13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.00513  SlogP: 3.29387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287422  Sterimol/B1: 2.61153  Sterimol/B2: 3.06836  Sterimol/B3: 3.712
  Sterimol/B4: 4.79631  Sterimol/L: 18.3963 
 
 Surface and Volume Properties
  Accessible surface: 527.749  Positive charged surface: 357.547  Negative charged surface: 170.202  Volume: 261.125
  Hydrophobic surface: 496.624  Hydrophilic surface: 31.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00277216
ASINEX-ZINC02738648