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PUBCHEM-ZINC05352816

 MMsINC code: MMs03245947
Type: Neutral
Formula: C20H36N2O2
SMILES:   O(CCCNC(C)(C)C)c1cc(OCCCNC(C)(C)C)ccc1
InChI:   InChI=1/C20H36N2O2/c1-19(2,3)21-12-8-14-23-17-10-7-11-18(16-17)24-15-9-13-22-20(4,5)6/h7,10-11,16,21-22H,8-9,12-15H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.52 g/mol  logS: -3.38632  SlogP: 4.0006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182471  Sterimol/B1: 2.42321  Sterimol/B2: 3.7685  Sterimol/B3: 4.12331
  Sterimol/B4: 4.81172  Sterimol/L: 24.1866 
 
 Surface and Volume Properties
  Accessible surface: 718.657  Positive charged surface: 516.145  Negative charged surface: 202.512  Volume: 378.75
  Hydrophobic surface: 567.5  Hydrophilic surface: 151.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03245948
PUBCHEM-ZINC05352816