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NCID-ZINC01596687

 MMsINC code: MMs02250644
Type: Neutral
Formula: C13H20N2O2
SMILES:   OCc1ccc(NC(=O)CN(CC)CC)cc1
InChI:   InChI=1/C13H20N2O2/c1-3-15(4-2)9-13(17)14-12-7-5-11(10-16)6-8-12/h5-8,16H,3-4,9-10H2,1-2H3,(H,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.9103  SlogP: 1.7256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772104  Sterimol/B1: 2.31975  Sterimol/B2: 2.38763  Sterimol/B3: 4.94443
  Sterimol/B4: 6.11765  Sterimol/L: 15.6504 
 
 Surface and Volume Properties
  Accessible surface: 497.166  Positive charged surface: 358.175  Negative charged surface: 138.991  Volume: 247.875
  Hydrophobic surface: 353.114  Hydrophilic surface: 144.052
 
 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


MMs02250645
NCID-ZINC01596687