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CHEMBRIDGE-ZINC04842365

 MMsINC code: MMs00799665
Type: Neutral
Formula: C19H32N2O3
SMILES:   O(CCCC)c1cc(OCCOCCN2CCN(CC2)C)ccc1
InChI:   InChI=1/C19H32N2O3/c1-3-4-13-23-18-6-5-7-19(17-18)24-16-15-22-14-12-21-10-8-20(2)9-11-21/h5-7,17H,3-4,8-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.476 g/mol  logS: -2.6171  SlogP: 2.5083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681004  Sterimol/B1: 3.17281  Sterimol/B2: 3.40037  Sterimol/B3: 5.73985
  Sterimol/B4: 6.84672  Sterimol/L: 20.9159 
 
 Surface and Volume Properties
  Accessible surface: 700.775  Positive charged surface: 585.338  Negative charged surface: 115.438  Volume: 359
  Hydrophobic surface: 659.059  Hydrophilic surface: 41.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00799666
CHEMBRIDGE-ZINC04842365