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PUBCHEM-ZINC03686953

 MMsINC code: MMs03041734
Type: Neutral
Formula: C23H30N2O2
SMILES:   O(CCCC)c1ccc(cc1)-c1[nH]c2c(cc(OC)cc2)c1CCCCN
InChI:   InChI=1/C23H30N2O2/c1-3-4-15-27-18-10-8-17(9-11-18)23-20(7-5-6-14-24)21-16-19(26-2)12-13-22(21)25-23/h8-13,16,25H,3-7,14-15,24H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -5.34485  SlogP: 5.30377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462042  Sterimol/B1: 2.69434  Sterimol/B2: 4.59184  Sterimol/B3: 4.88225
  Sterimol/B4: 8.2189  Sterimol/L: 21.4681 
 
 Surface and Volume Properties
  Accessible surface: 723.56  Positive charged surface: 535.12  Negative charged surface: 183.762  Volume: 386.25
  Hydrophobic surface: 592.193  Hydrophilic surface: 131.367
 
 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


MMs03041735
PUBCHEM-ZINC03686953