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ASINEX-ZINC04967534

 MMsINC code: MMs00416363
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC1(CCN(CC1)CC(=O)N)c1ccccc1
InChI:   InChI=1/C13H18N2O2/c14-12(16)10-15-8-6-13(17,7-9-15)11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H2,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.88473  SlogP: 0.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103125  Sterimol/B1: 3.01302  Sterimol/B2: 3.42337  Sterimol/B3: 3.72999
  Sterimol/B4: 4.24564  Sterimol/L: 14.8451 
 
 Surface and Volume Properties
  Accessible surface: 449.443  Positive charged surface: 309.607  Negative charged surface: 139.836  Volume: 231.125
  Hydrophobic surface: 317.835  Hydrophilic surface: 131.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00416364
ASINEX-ZINC04967534