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PUBCHEM-ZINC03689357

 MMsINC code: MMs03043028
Type: Neutral
Formula: C24H32N2O
SMILES:   O(CC)c1ccccc1-c1[nH]c2c(cccc2CCCC)c1CCCCN
InChI:   InChI=1/C24H32N2O/c1-3-5-11-18-12-10-15-19-20(13-8-9-17-25)24(26-23(18)19)21-14-6-7-16-22(21)27-4-2/h6-7,10,12,14-16,26H,3-5,8-9,11,13,17,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.533 g/mol  logS: -6.28361  SlogP: 5.85754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261865  Sterimol/B1: 3.6645  Sterimol/B2: 5.91939  Sterimol/B3: 5.97736
  Sterimol/B4: 7.01387  Sterimol/L: 16.2011 
 
 Surface and Volume Properties
  Accessible surface: 715.964  Positive charged surface: 511.913  Negative charged surface: 199.373  Volume: 398.125
  Hydrophobic surface: 589.379  Hydrophilic surface: 126.585
 
 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


MMs03043029
PUBCHEM-ZINC03689357