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PUBCHEM-ZINC05138475

 MMsINC code: MMs03210475
Type: Neutral
Formula: C22H24N2O2
SMILES:   OCC(NCc1c2n(c3c(c2ccc1)c1c(cc3)cccc1)C)(CO)C
InChI:   InChI=1/C22H24N2O2/c1-22(13-25,14-26)23-12-16-7-5-9-18-20-17-8-4-3-6-15(17)10-11-19(20)24(2)21(16)18/h3-11,23,25-26H,12-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.95598  SlogP: 3.9432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494984  Sterimol/B1: 2.37857  Sterimol/B2: 3.57932  Sterimol/B3: 4.80766
  Sterimol/B4: 7.21518  Sterimol/L: 16.8048 
 
 Surface and Volume Properties
  Accessible surface: 583.06  Positive charged surface: 355.984  Negative charged surface: 204.22  Volume: 348.125
  Hydrophobic surface: 471.665  Hydrophilic surface: 111.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03210476
PUBCHEM-ZINC05138475