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PUBCHEM-ZINC03613310

 MMsINC code: MMs03022337
Type: Neutral
Formula: C13H20N2O
SMILES:   O=C(NCCc1c(cccc1CC)CC)N
InChI:   InChI=1/C13H20N2O/c1-3-10-6-5-7-11(4-2)12(10)8-9-15-13(14)16/h5-7H,3-4,8-9H2,1-2H3,(H3,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -3.51797  SlogP: 2.02211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137715  Sterimol/B1: 2.34059  Sterimol/B2: 2.43412  Sterimol/B3: 4.47107
  Sterimol/B4: 8.76167  Sterimol/L: 13.1957 
 
 Surface and Volume Properties
  Accessible surface: 459.987  Positive charged surface: 300.055  Negative charged surface: 159.932  Volume: 235.375
  Hydrophobic surface: 283.108  Hydrophilic surface: 176.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.