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PUBCHEM-ZINC03739623

 MMsINC code: MMs03065897
Type: Neutral
Formula: C23H30N2O
SMILES:   O(CCCC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C)c1CCCCN
InChI:   InChI=1/C23H30N2O/c1-3-4-15-26-19-11-9-18(10-12-19)23-20(7-5-6-14-24)21-16-17(2)8-13-22(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)=57.2402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.506 g/mol  logS: -5.76839  SlogP: 5.60359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441725  Sterimol/B1: 2.78003  Sterimol/B2: 4.62558  Sterimol/B3: 5.53867
  Sterimol/B4: 7.95153  Sterimol/L: 20.4334 
 
 Surface and Volume Properties
  Accessible surface: 703.047  Positive charged surface: 500.029  Negative charged surface: 197.836  Volume: 379.75
  Hydrophobic surface: 583.271  Hydrophilic surface: 119.776
 
 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


MMs03065898
PUBCHEM-ZINC03739623