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PUBCHEM-ZINC03741016

 MMsINC code: MMs03066666
Type: Neutral
Formula: C24H32N2O
SMILES:   O(CCCC)c1ccc(cc1)-c1[nH]c2c(cccc2CC)c1CCCCN
InChI:   InChI=1/C24H32N2O/c1-3-5-17-27-20-14-12-19(13-15-20)24-21(10-6-7-16-25)22-11-8-9-18(4-2)23(22)26-24/h8-9,11-15,26H,3-7,10,16-17,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.533 g/mol  logS: -5.97016  SlogP: 5.85754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051671  Sterimol/B1: 2.78028  Sterimol/B2: 4.62506  Sterimol/B3: 6.03112
  Sterimol/B4: 9.35315  Sterimol/L: 19.3512 
 
 Surface and Volume Properties
  Accessible surface: 727.34  Positive charged surface: 518.281  Negative charged surface: 204.381  Volume: 397
  Hydrophobic surface: 595.416  Hydrophilic surface: 131.924
 
 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


MMs03066667
PUBCHEM-ZINC03741016