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CHEMBRIDGE-ZINC01174996

 MMsINC code: MMs00680132
Type: Neutral
Formula: C22H30N2O3
SMILES:   O(C)c1cc(ccc1OC)CN1CCN(CC1)Cc1ccc(OCC)cc1
InChI:   InChI=1/C22H30N2O3/c1-4-27-20-8-5-18(6-9-20)16-23-11-13-24(14-12-23)17-19-7-10-21(25-2)22(15-19)26-3/h5-10,15H,4,11-14,16-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -3.54931  SlogP: 3.9531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838711  Sterimol/B1: 2.41907  Sterimol/B2: 4.21876  Sterimol/B3: 4.37031
  Sterimol/B4: 9.22443  Sterimol/L: 18.7521 
 
 Surface and Volume Properties
  Accessible surface: 697.778  Positive charged surface: 555.734  Negative charged surface: 142.044  Volume: 384.375
  Hydrophobic surface: 634.391  Hydrophilic surface: 63.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00680133
CHEMBRIDGE-ZINC01174996