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PUBCHEM-ZINC03737260

 MMsINC code: MMs03064483
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C)c1cc(C)c(OC)cc1C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C22H26N2O3/c1-5-27-14-6-7-18-16(11-14)15-8-9-23-21(22(15)24-18)17-12-19(25-3)13(2)10-20(17)26-4/h6-7,10-12,21,23-24H,5,8-9H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.15879  SlogP: 4.22279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143443  Sterimol/B1: 3.64083  Sterimol/B2: 4.86578  Sterimol/B3: 5.70638
  Sterimol/B4: 5.94504  Sterimol/L: 17.8997 
 
 Surface and Volume Properties
  Accessible surface: 666.768  Positive charged surface: 512.145  Negative charged surface: 148.645  Volume: 367.375
  Hydrophobic surface: 605.781  Hydrophilic surface: 60.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03064484
PUBCHEM-ZINC03737260