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PUBCHEM-ZINC03736661

 MMsINC code: MMs03064087
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C)c1cc(C)c(cc1C1NCCc2c1[nH]c1c2cc(OCC)cc1)C
InChI:   InChI=1/C22H26N2O2/c1-5-26-15-6-7-19-17(12-15)16-8-9-23-21(22(16)24-19)18-10-13(2)14(3)11-20(18)25-4/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)=88.2249 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: 0.133044  Sterimol/B1: 3.65906  Sterimol/B2: 3.92473  Sterimol/B3: 6.16785
  Sterimol/B4: 6.78964  Sterimol/L: 17.9046 
 
 Surface and Volume Properties
  Accessible surface: 638.646  Positive charged surface: 464.422  Negative charged surface: 168.282  Volume: 357.625
  Hydrophobic surface: 582.176  Hydrophilic surface: 56.47
 
 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


MMs03064088
PUBCHEM-ZINC03736661