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PUBCHEM-ZINC03737695

 MMsINC code: MMs03064795
Type: Neutral
Formula: C22H26N2O
SMILES:   O(C)c1ccc(cc1C1NCCc2c1[nH]c1c2cccc1)C(C)(C)C
InChI:   InChI=1/C22H26N2O/c1-22(2,3)14-9-10-19(25-4)17(13-14)20-21-16(11-12-23-20)15-7-5-6-8-18(15)24-21/h5-10,13,20,23-24H,11-12H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -5.58993  SlogP: 4.80457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232375  Sterimol/B1: 2.97896  Sterimol/B2: 4.78038  Sterimol/B3: 5.98112
  Sterimol/B4: 6.08369  Sterimol/L: 14.8912 
 
 Surface and Volume Properties
  Accessible surface: 605.114  Positive charged surface: 425.657  Negative charged surface: 173.721  Volume: 350.375
  Hydrophobic surface: 526.203  Hydrophilic surface: 78.911
 
 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


MMs03064796
PUBCHEM-ZINC03737695