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CHEMBRIDGE-ZINC00198824

 MMsINC code: MMs00595004
Type: Neutral
Formula: C17H24N2O2
SMILES:   O(CC1C2N(CCC1)CCCC2)C(=O)Nc1ccccc1
InChI:   InChI=1/C17H24N2O2/c20-17(18-15-8-2-1-3-9-15)21-13-14-7-6-12-19-11-5-4-10-16(14)19/h1-3,8-9,14,16H,4-7,10-13H2,(H,18,20)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.94454  SlogP: 3.4996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542553  Sterimol/B1: 3.36606  Sterimol/B2: 4.09902  Sterimol/B3: 4.21551
  Sterimol/B4: 5.78099  Sterimol/L: 17.0197 
 
 Surface and Volume Properties
  Accessible surface: 552.731  Positive charged surface: 408.385  Negative charged surface: 144.346  Volume: 295
  Hydrophobic surface: 493.976  Hydrophilic surface: 58.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00595005
CHEMBRIDGE-ZINC00198824