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CHEMBRIDGE-ZINC01202114

 MMsINC code: MMs00686910
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(C)c1cc(OC)ccc1CN1CCN(CC1)CCCc1ccccc1
InChI:   InChI=1/C22H30N2O2/c1-25-21-11-10-20(22(17-21)26-2)18-24-15-13-23(14-16-24)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,17H,6,9,12-16,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -3.43496  SlogP: 3.72057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782677  Sterimol/B1: 2.36904  Sterimol/B2: 3.18881  Sterimol/B3: 6.09814
  Sterimol/B4: 7.35282  Sterimol/L: 18.8362 
 
 Surface and Volume Properties
  Accessible surface: 674.158  Positive charged surface: 523.282  Negative charged surface: 150.876  Volume: 373.875
  Hydrophobic surface: 652.855  Hydrophilic surface: 21.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00686911
CHEMBRIDGE-ZINC01202114