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PUBCHEM-ZINC03737738

 MMsINC code: MMs03064829
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(CC)c1cc(C)c(cc1C1NCCc2c1[nH]c1c2cc(OC)cc1)C
InChI:   InChI=1/C22H26N2O2/c1-5-26-20-11-14(3)13(2)10-18(20)21-22-16(8-9-23-21)17-12-15(25-4)6-7-19(17)24-22/h6-7,10-12,21,23-24H,5,8-9H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.89578  SlogP: 4.52261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22521  Sterimol/B1: 2.4516  Sterimol/B2: 3.04178  Sterimol/B3: 6.51584
  Sterimol/B4: 9.01983  Sterimol/L: 16.8319 
 
 Surface and Volume Properties
  Accessible surface: 633.567  Positive charged surface: 450.719  Negative charged surface: 177.103  Volume: 357
  Hydrophobic surface: 578.17  Hydrophilic surface: 55.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03064830
PUBCHEM-ZINC03737738