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PUBCHEM-ZINC03613894

 MMsINC code: MMs03022511
Type: Neutral
Formula: C20H27NO2
SMILES:   O(c1ccccc1OCCN(CCC)CCC)c1ccccc1
InChI:   InChI=1/C20H27NO2/c1-3-14-21(15-4-2)16-17-22-19-12-8-9-13-20(19)23-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.17382  SlogP: 4.9797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087121  Sterimol/B1: 2.66527  Sterimol/B2: 4.64864  Sterimol/B3: 5.26958
  Sterimol/B4: 7.55145  Sterimol/L: 16.1761 
 
 Surface and Volume Properties
  Accessible surface: 637.005  Positive charged surface: 434.391  Negative charged surface: 202.614  Volume: 338.375
  Hydrophobic surface: 587.305  Hydrophilic surface: 49.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03022512
PUBCHEM-ZINC03613894