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CHEMBRIDGE-ZINC05022600

 MMsINC code: MMs00828102
Type: Neutral
Formula: C16H24N2O2
SMILES:   O1CCN(CC1)Cc1ccc(cc1)C(=O)NC(CC)C
InChI:   InChI=1/C16H24N2O2/c1-3-13(2)17-16(19)15-6-4-14(5-7-15)12-18-8-10-20-11-9-18/h4-7,13H,3,8-12H2,1-2H3,(H,17,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -2.55013  SlogP: 2.3135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818957  Sterimol/B1: 2.38905  Sterimol/B2: 2.98383  Sterimol/B3: 5.33513
  Sterimol/B4: 5.47701  Sterimol/L: 16.6819 
 
 Surface and Volume Properties
  Accessible surface: 549.996  Positive charged surface: 412.005  Negative charged surface: 137.992  Volume: 289.125
  Hydrophobic surface: 455.828  Hydrophilic surface: 94.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00828103
CHEMBRIDGE-ZINC05022600