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PUBCHEM-ZINC06468963

 MMsINC code: MMs03750565
Type: Neutral
Formula: C22H26N2O3
SMILES:   O1c2cc(ccc2OC1)CN1CCC(CC1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H26N2O3/c1-16(18-5-3-2-4-6-18)23-22(25)19-9-11-24(12-10-19)14-17-7-8-20-21(13-17)27-15-26-20/h2-8,13,16,19H,9-12,14-15H2,1H3,(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -3.78797  SlogP: 3.8666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643074  Sterimol/B1: 3.21165  Sterimol/B2: 3.7512  Sterimol/B3: 4.37947
  Sterimol/B4: 7.67811  Sterimol/L: 16.8024 
 
 Surface and Volume Properties
  Accessible surface: 661.112  Positive charged surface: 449.606  Negative charged surface: 211.506  Volume: 365.625
  Hydrophobic surface: 551.817  Hydrophilic surface: 109.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03750566
PUBCHEM-ZINC06468963