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PUBCHEM-ZINC03740640

 MMsINC code: MMs03066430
Type: Neutral
Formula: C23H28N2O2
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]c2c(cccc2C(C)C)c1CCCCN
InChI:   InChI=1/C23H28N2O2/c1-15(2)17-7-5-8-19-18(6-3-4-11-24)22(25-23(17)19)16-9-10-20-21(14-16)27-13-12-26-20/h5,7-10,14-15,25H,3-4,6,11-13,24H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.6404  SlogP: 5.01087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961412  Sterimol/B1: 2.23873  Sterimol/B2: 5.23294  Sterimol/B3: 5.76775
  Sterimol/B4: 8.61859  Sterimol/L: 15.3059 
 
 Surface and Volume Properties
  Accessible surface: 671.377  Positive charged surface: 490.989  Negative charged surface: 175.669  Volume: 378.125
  Hydrophobic surface: 528.516  Hydrophilic surface: 142.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066431
PUBCHEM-ZINC03740640