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CHEMBRIDGE-ZINC04724056

 MMsINC code: MMs00779906
Type: Neutral
Formula: C17H24N2O2
SMILES:   O1CCN(CC1)Cc1ccc(cc1)C(=O)NC1CCCC1
InChI:   InChI=1/C17H24N2O2/c20-17(18-16-3-1-2-4-16)15-7-5-14(6-8-15)13-19-9-11-21-12-10-19/h5-8,16H,1-4,9-13H2,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.64986  SlogP: 2.4576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520903  Sterimol/B1: 2.24589  Sterimol/B2: 2.99557  Sterimol/B3: 3.85855
  Sterimol/B4: 6.53084  Sterimol/L: 17.5114 
 
 Surface and Volume Properties
  Accessible surface: 556.386  Positive charged surface: 424.606  Negative charged surface: 131.78  Volume: 296.875
  Hydrophobic surface: 502.907  Hydrophilic surface: 53.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00779907
CHEMBRIDGE-ZINC04724056