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PUBCHEM-ZINC02006202

 MMsINC code: MMs02846333
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(CC(=O)NCCN(CC)CC)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H26N2O2/c1-3-22(4-2)15-14-21-20(23)16-24-19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -4.58652  SlogP: 3.1904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181786  Sterimol/B1: 2.76368  Sterimol/B2: 2.8466  Sterimol/B3: 4.34203
  Sterimol/B4: 5.75254  Sterimol/L: 21.7577 
 
 Surface and Volume Properties
  Accessible surface: 659.813  Positive charged surface: 419.746  Negative charged surface: 229.207  Volume: 343.875
  Hydrophobic surface: 554.091  Hydrophilic surface: 105.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02846334
PUBCHEM-ZINC02006202