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NCID-ZINC04366545

 MMsINC code: MMs02384267
Type: Tautomer
Formula: C28H46N4
SMILES:   N(C)(C)c1ccc(cc1)C(NCCCN(CCCC)CCCC)c1ccc(N(C)C)cc1
InChI:   InChI=1/C28H46N4/c1-7-9-21-32(22-10-8-2)23-11-20-29-28(24-12-16-26(17-13-24)30(3)4)25-14-18-27(19-15-25)31(5)6/h12-19,28-29H,7-11,20-23H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.704 g/mol  logS: -4.93616  SlogP: 5.8854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736058  Sterimol/B1: 2.54394  Sterimol/B2: 2.97346  Sterimol/B3: 5.24408
  Sterimol/B4: 12.9788  Sterimol/L: 18.7789 
 
 Surface and Volume Properties
  Accessible surface: 893.76  Positive charged surface: 727.917  Negative charged surface: 165.843  Volume: 499.5
  Hydrophobic surface: 835.034  Hydrophilic surface: 58.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Parent related molecule:


MMs02384266
NCID-ZINC04366545