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PUBCHEM-ZINC03725783

 MMsINC code: MMs03058086
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(CC)c1cc(ccc1OCC)C(N1CCNCC1)c1ccccc1C
InChI:   InChI=1/C22H30N2O2/c1-4-25-20-11-10-18(16-21(20)26-5-2)22(24-14-12-23-13-15-24)19-9-7-6-8-17(19)3/h6-11,16,22-23H,4-5,12-15H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.16911  SlogP: 3.88252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321874  Sterimol/B1: 2.6722  Sterimol/B2: 3.70865  Sterimol/B3: 6.46076
  Sterimol/B4: 7.96609  Sterimol/L: 14.534 
 
 Surface and Volume Properties
  Accessible surface: 652.402  Positive charged surface: 493.898  Negative charged surface: 158.504  Volume: 372.25
  Hydrophobic surface: 560.169  Hydrophilic surface: 92.233
 
 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


MMs03058087
PUBCHEM-ZINC03725783