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PUBCHEM-ZINC03736735

 MMsINC code: MMs03064167
Type: Neutral
Formula: C22H26N2O
SMILES:   O(C)c1cc(C)c(cc1C(C)C)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C22H26N2O/c1-13(2)17-12-18(14(3)11-20(17)25-4)21-22-16(9-10-23-21)15-7-5-6-8-19(15)24-22/h5-8,11-13,21,23-24H,9-10H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -5.23518  SlogP: 4.93889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214664  Sterimol/B1: 2.52366  Sterimol/B2: 2.84537  Sterimol/B3: 6.7714
  Sterimol/B4: 7.28982  Sterimol/L: 14.9213 
 
 Surface and Volume Properties
  Accessible surface: 606.641  Positive charged surface: 438.867  Negative charged surface: 162.309  Volume: 347.375
  Hydrophobic surface: 540.547  Hydrophilic surface: 66.094
 
 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


MMs03064168
PUBCHEM-ZINC03736735