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CHEMBRIDGE-ZINC02178153

 MMsINC code: MMs00703553
Type: Neutral
Formula: C13H20N2O
SMILES:   OCCNCc1ccc(N2CCCC2)cc1
InChI:   InChI=1/C13H20N2O/c16-10-7-14-11-12-3-5-13(6-4-12)15-8-1-2-9-15/h3-6,14,16H,1-2,7-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.40263  SlogP: 1.6351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520745  Sterimol/B1: 2.43806  Sterimol/B2: 3.20549  Sterimol/B3: 3.32647
  Sterimol/B4: 4.9684  Sterimol/L: 15.4924 
 
 Surface and Volume Properties
  Accessible surface: 481.853  Positive charged surface: 376.709  Negative charged surface: 105.145  Volume: 236.125
  Hydrophobic surface: 393.305  Hydrophilic surface: 88.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00703554
CHEMBRIDGE-ZINC02178153