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NCID-ZINC01626579

 MMsINC code: MMs02273027
Type: Neutral
Formula: C13H20N2O2
SMILES:   OC(=O)C(N)CCCCNCc1ccccc1
InChI:   InChI=1/C13H20N2O2/c14-12(13(16)17)8-4-5-9-15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.41789  SlogP: 1.6248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050726  Sterimol/B1: 2.52785  Sterimol/B2: 3.26996  Sterimol/B3: 4.02763
  Sterimol/B4: 4.28891  Sterimol/L: 16.9719 
 
 Surface and Volume Properties
  Accessible surface: 514.758  Positive charged surface: 347.812  Negative charged surface: 166.946  Volume: 246.875
  Hydrophobic surface: 350.068  Hydrophilic surface: 164.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02273028
NCID-ZINC01626579