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CHEMBRIDGE-ZINC04163094

MMsINC code: MMs00764066

Type: Neutral
Formula: C22H30N2O2
SMILES:   O(CC(O)CN1CCN(CC1)Cc1ccccc1)c1ccc(cc1)CC
InChI:   InChI=1/C22H30N2O2/c1-2-19-8-10-22(11-9-19)26-18-21(25)17-24-14-12-23(13-15-24)16-20-6-4-3-5-7-20/h3-11,21,25H,2,12-18H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -3.93438  SlogP: 3.07287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375472  Sterimol/B1: 2.53644  Sterimol/B2: 3.15726  Sterimol/B3: 4.77732
  Sterimol/B4: 5.26967  Sterimol/L: 22.3821 
 
 Surface and Volume Properties
  Accessible surface: 694.139  Positive charged surface: 492.789  Negative charged surface: 201.351  Volume: 374.875
  Hydrophobic surface: 614.268  Hydrophilic surface: 79.871
 
 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


MMs00764067
CHEMBRIDGE-ZINC04163094