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CHEMBRIDGE-ZINC04842052

 MMsINC code: MMs00799321
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(CCOCCN1CCN(CC1)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H28N2O2/c1-22-11-13-23(14-12-22)15-16-24-17-18-25-21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10H,11-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.9489  SlogP: 2.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694589  Sterimol/B1: 2.18607  Sterimol/B2: 2.99217  Sterimol/B3: 4.35838
  Sterimol/B4: 8.40734  Sterimol/L: 19.4214 
 
 Surface and Volume Properties
  Accessible surface: 681.534  Positive charged surface: 508.949  Negative charged surface: 161.646  Volume: 359.5
  Hydrophobic surface: 671.192  Hydrophilic surface: 10.342
 
 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


MMs00799322
CHEMBRIDGE-ZINC04842052