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CHEMBRIDGE-ZINC04842072

 MMsINC code: MMs00799342
Type: Neutral
Formula: C22H30N2O
SMILES:   O(CCCCN1CCN(CC1)C)c1ccc(cc1)Cc1ccccc1
InChI:   InChI=1/C22H30N2O/c1-23-14-16-24(17-15-23)13-5-6-18-25-22-11-9-21(10-12-22)19-20-7-3-2-4-8-20/h2-4,7-12H,5-6,13-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -3.8998  SlogP: 3.68377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407986  Sterimol/B1: 3.38487  Sterimol/B2: 3.46155  Sterimol/B3: 4.51853
  Sterimol/B4: 6.35182  Sterimol/L: 21.3405 
 
 Surface and Volume Properties
  Accessible surface: 683.509  Positive charged surface: 524.292  Negative charged surface: 159.217  Volume: 371.625
  Hydrophobic surface: 673.436  Hydrophilic surface: 10.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00799343
CHEMBRIDGE-ZINC04842072