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NCID-ZINC05488221

 MMsINC code: MMs02465868
Type: Tautomer
Formula: C24H38N4
SMILES:   N(CCN(CC)CC)c1ccc(cc1)-c1ccc(NCCN(CC)CC)cc1
InChI:   InChI=1/C24H38N4/c1-5-27(6-2)19-17-25-23-13-9-21(10-14-23)22-11-15-24(16-12-22)26-18-20-28(7-3)8-4/h9-16,25-26H,5-8,17-20H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.596 g/mol  logS: -4.5088  SlogP: 4.861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156549  Sterimol/B1: 2.41448  Sterimol/B2: 3.16082  Sterimol/B3: 4.94503
  Sterimol/B4: 6.28721  Sterimol/L: 23.9885 
 
 Surface and Volume Properties
  Accessible surface: 778.438  Positive charged surface: 551.005  Negative charged surface: 216.14  Volume: 429.875
  Hydrophobic surface: 651.837  Hydrophilic surface: 126.601
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02465867
NCID-ZINC05488221