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CHEMBRIDGE-ZINC04989007

 MMsINC code: MMs00821126
Type: Neutral
Formula: C26H36N2O
SMILES:   O(CCCCCC)c1ccc(cc1)CN1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C26H36N2O/c1-2-3-4-8-22-29-26-15-13-25(14-16-26)23-28-20-18-27(19-21-28)17-9-12-24-10-6-5-7-11-24/h5-7,9-16H,2-4,8,17-23H2,1H3/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.587 g/mol  logS: -5.7018  SlogP: 5.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240048  Sterimol/B1: 3.40488  Sterimol/B2: 3.95791  Sterimol/B3: 4.47735
  Sterimol/B4: 9.18528  Sterimol/L: 23.0006 
 
 Surface and Volume Properties
  Accessible surface: 788.152  Positive charged surface: 569.257  Negative charged surface: 218.894  Volume: 435.875
  Hydrophobic surface: 733.453  Hydrophilic surface: 54.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00821127
CHEMBRIDGE-ZINC04989007