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NCID-ZINC01646668

 MMsINC code: MMs02287305
Type: Neutral
Formula: C13H20N2O
SMILES:   O=C(NCCN(CC)CC)c1ccccc1
InChI:   InChI=1/C13H20N2O/c1-3-15(4-2)11-10-14-13(16)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -2.08332  SlogP: 1.7582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493115  Sterimol/B1: 2.32833  Sterimol/B2: 3.04467  Sterimol/B3: 3.75917
  Sterimol/B4: 6.07988  Sterimol/L: 15.2106 
 
 Surface and Volume Properties
  Accessible surface: 494.368  Positive charged surface: 330.856  Negative charged surface: 163.512  Volume: 241.25
  Hydrophobic surface: 405.03  Hydrophilic surface: 89.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02287306
NCID-ZINC01646668