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PUBCHEM-ZINC03687344

 MMsINC code: MMs03041968
Type: Neutral
Formula: C22H28N2O
SMILES:   O(CC)c1cc2c([nH]c(-c3cc(cc(c3)C)C)c2CCCCN)cc1
InChI:   InChI=1/C22H28N2O/c1-4-25-18-8-9-21-20(14-18)19(7-5-6-10-23)22(24-21)17-12-15(2)11-16(3)13-17/h8-9,11-14,24H,4-7,10,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -5.52532  SlogP: 5.13181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101257  Sterimol/B1: 4.46287  Sterimol/B2: 4.59246  Sterimol/B3: 5.71686
  Sterimol/B4: 7.14859  Sterimol/L: 17.3152 
 
 Surface and Volume Properties
  Accessible surface: 666.596  Positive charged surface: 465.808  Negative charged surface: 195.933  Volume: 362.125
  Hydrophobic surface: 545.951  Hydrophilic surface: 120.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041969
PUBCHEM-ZINC03687344