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NCID-ZINC04366641

 MMsINC code: MMs02384275
Type: Tautomer
Formula: C27H48N2
SMILES:   N(CCCCCCCCN1CCCc2c1cccc2)(CCCCC)CCCCC
InChI:   InChI=1/C27H48N2/c1-3-5-13-21-28(22-14-6-4-2)23-15-9-7-8-10-16-24-29-25-17-19-26-18-11-12-20-27(26)29/h11-12,18,20H,3-10,13-17,19,21-25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.695 g/mol  logS: -6.55218  SlogP: 7.46217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409373  Sterimol/B1: 2.04909  Sterimol/B2: 5.02179  Sterimol/B3: 5.05604
  Sterimol/B4: 12.9843  Sterimol/L: 23.0015 
 
 Surface and Volume Properties
  Accessible surface: 868.475  Positive charged surface: 689.225  Negative charged surface: 179.25  Volume: 474.875
  Hydrophobic surface: 812.474  Hydrophilic surface: 56.001
 
 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:


MMs02384274
NCID-ZINC04366641