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PUBCHEM-ZINC03601093

 MMsINC code: MMs03018917
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(C)c1ccc(cc1)C(N1CCN(CC1)CCO)CCc1ccccc1
InChI:   InChI=1/C22H30N2O2/c1-26-21-10-8-20(9-11-21)22(12-7-19-5-3-2-4-6-19)24-15-13-23(14-16-24)17-18-25/h2-6,8-11,22,25H,7,12-18H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -3.18204  SlogP: 3.07447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107723  Sterimol/B1: 2.42071  Sterimol/B2: 2.70116  Sterimol/B3: 5.0689
  Sterimol/B4: 12.7333  Sterimol/L: 15.5058 
 
 Surface and Volume Properties
  Accessible surface: 668.044  Positive charged surface: 506.768  Negative charged surface: 161.277  Volume: 374.625
  Hydrophobic surface: 605.713  Hydrophilic surface: 62.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03018918
PUBCHEM-ZINC03601093