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PUBCHEM-ZINC03686931

 MMsINC code: MMs03041720
Type: Neutral
Formula: C21H26N2O2
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2c(cc(OC)cc2)c1CCCCN
InChI:   InChI=1/C21H26N2O2/c1-3-25-16-9-7-15(8-10-16)21-18(6-4-5-13-22)19-14-17(24-2)11-12-20(19)23-21/h7-12,14,23H,3-6,13,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9879 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: 0.0581735  Sterimol/B1: 2.89449  Sterimol/B2: 3.8566  Sterimol/B3: 4.27472
  Sterimol/B4: 8.80917  Sterimol/L: 19.1206 
 
 Surface and Volume Properties
  Accessible surface: 654.257  Positive charged surface: 478.585  Negative charged surface: 170.663  Volume: 352.375
  Hydrophobic surface: 523.567  Hydrophilic surface: 130.69
 
 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


MMs03041721
PUBCHEM-ZINC03686931