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PUBCHEM-ZINC02870580

 MMsINC code: MMs02948463
Type: Neutral
Formula: C12H20N2O
SMILES:   OCCNCCNCc1ccccc1C
InChI:   InChI=1/C12H20N2O/c1-11-4-2-3-5-12(11)10-14-7-6-13-8-9-15/h2-5,13-15H,6-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -1.1637  SlogP: 0.93292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534878  Sterimol/B1: 2.29402  Sterimol/B2: 2.99469  Sterimol/B3: 3.32305
  Sterimol/B4: 6.09796  Sterimol/L: 15.8214 
 
 Surface and Volume Properties
  Accessible surface: 481.248  Positive charged surface: 353.976  Negative charged surface: 127.272  Volume: 230.125
  Hydrophobic surface: 396.357  Hydrophilic surface: 84.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02948464
PUBCHEM-ZINC02870580