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PUBCHEM-ZINC03736664

 MMsINC code: MMs03064093
Type: Neutral
Formula: C22H26N2O
SMILES:   O(C)c1cc(C)c(cc1C1NCCc2c1[nH]c1c2cc(cc1C)C)C
InChI:   InChI=1/C22H26N2O/c1-12-8-15(4)20-17(9-12)16-6-7-23-21(22(16)24-20)18-10-13(2)14(3)11-19(18)25-5/h8-11,21,23-24H,6-7H2,1-5H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -5.15258  SlogP: 4.74075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183002  Sterimol/B1: 3.47112  Sterimol/B2: 5.09848  Sterimol/B3: 6.12813
  Sterimol/B4: 6.13124  Sterimol/L: 15.5242 
 
 Surface and Volume Properties
  Accessible surface: 611.633  Positive charged surface: 425.567  Negative charged surface: 180.438  Volume: 348.375
  Hydrophobic surface: 590.924  Hydrophilic surface: 20.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03064094
PUBCHEM-ZINC03736664