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ASINEX-ZINC02573291

 MMsINC code: MMs00275167
Type: Neutral
Formula: C17H21NO
SMILES:   O(C)c1ccc(cc1)CCNCc1cc(ccc1)C
InChI:   InChI=1/C17H21NO/c1-14-4-3-5-16(12-14)13-18-11-10-15-6-8-17(19-2)9-7-15/h3-9,12,18H,10-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.47905  SlogP: 3.60229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267407  Sterimol/B1: 2.24553  Sterimol/B2: 2.91251  Sterimol/B3: 3.36988
  Sterimol/B4: 6.11457  Sterimol/L: 18.352 
 
 Surface and Volume Properties
  Accessible surface: 556.641  Positive charged surface: 379.91  Negative charged surface: 176.731  Volume: 279.875
  Hydrophobic surface: 524.953  Hydrophilic surface: 31.688
 
 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


MMs00275168
ASINEX-ZINC02573291