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PUBCHEM-ZINC03687333

 MMsINC code: MMs03041954
Type: Neutral
Formula: C21H26N2O2
SMILES:   O(CC)c1cc2c([nH]c(-c3cc(OC)ccc3)c2CCCCN)cc1
InChI:   InChI=1/C21H26N2O2/c1-3-25-17-10-11-20-19(14-17)18(9-4-5-12-22)21(23-20)15-7-6-8-16(13-15)24-2/h6-8,10-11,13-14,23H,3-5,9,12,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.62786  SlogP: 4.52357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725547  Sterimol/B1: 3.36167  Sterimol/B2: 4.62632  Sterimol/B3: 5.42339
  Sterimol/B4: 7.07311  Sterimol/L: 18.262 
 
 Surface and Volume Properties
  Accessible surface: 656.305  Positive charged surface: 480.917  Negative charged surface: 170.475  Volume: 349.5
  Hydrophobic surface: 525.964  Hydrophilic surface: 130.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03041955
PUBCHEM-ZINC03687333