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NCID-ZINC01648136

 MMsINC code: MMs02288411
Type: Tautomer
Formula: C27H36N2
SMILES:   n1(CCCN(CCCC)CCCC)c(ccc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C27H36N2/c1-3-5-20-28(21-6-4-2)22-13-23-29-26(24-14-9-7-10-15-24)18-19-27(29)25-16-11-8-12-17-25/h7-12,14-19H,3-6,13,20-23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.599 g/mol  logS: -6.70053  SlogP: 7.3808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130125  Sterimol/B1: 2.43369  Sterimol/B2: 2.56571  Sterimol/B3: 5.93256
  Sterimol/B4: 12.1389  Sterimol/L: 14.727 
 
 Surface and Volume Properties
  Accessible surface: 727.158  Positive charged surface: 469.859  Negative charged surface: 257.299  Volume: 435.625
  Hydrophobic surface: 671.303  Hydrophilic surface: 55.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02288410
NCID-ZINC01648136