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CHEMBRIDGE-ZINC04842609

 MMsINC code: MMs00799935
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(CCCC)c1ccc(OCCN2CCN(CC2)C)cc1
InChI:   InChI=1/C17H28N2O2/c1-3-4-14-20-16-5-7-17(8-6-16)21-15-13-19-11-9-18(2)10-12-19/h5-8H,3-4,9-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.47446  SlogP: 2.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519424  Sterimol/B1: 3.11785  Sterimol/B2: 3.69324  Sterimol/B3: 5.12076
  Sterimol/B4: 5.19927  Sterimol/L: 19.9778 
 
 Surface and Volume Properties
  Accessible surface: 615.203  Positive charged surface: 504.48  Negative charged surface: 110.723  Volume: 318.375
  Hydrophobic surface: 576.713  Hydrophilic surface: 38.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00799936
CHEMBRIDGE-ZINC04842609