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CHEMBRIDGE-ZINC04700312

 MMsINC code: MMs00777810
Type: Neutral
Formula: C26H28N2O2
SMILES:   O(CC)c1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-2-30-25-14-8-21(9-15-25)20-27-16-18-28(19-17-27)26(29)24-12-10-23(11-13-24)22-6-4-3-5-7-22/h3-15H,2,16-20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.04362  SlogP: 4.9767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481061  Sterimol/B1: 2.36752  Sterimol/B2: 3.17053  Sterimol/B3: 3.64016
  Sterimol/B4: 11.1325  Sterimol/L: 18.7769 
 
 Surface and Volume Properties
  Accessible surface: 727.223  Positive charged surface: 461.544  Negative charged surface: 254.069  Volume: 408.125
  Hydrophobic surface: 658.421  Hydrophilic surface: 68.802
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00777811
CHEMBRIDGE-ZINC04700312