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CHEMBRIDGE-ZINC03003759

 MMsINC code: MMs00751652
Type: Neutral
Formula: C21H27NO2
SMILES:   O(CCCCN(CC)CC)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C21H27NO2/c1-3-22(4-2)16-8-9-17-24-20-14-12-19(13-15-20)21(23)18-10-6-5-7-11-18/h5-7,10-15H,3-4,8-9,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -4.46392  SlogP: 4.4184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204707  Sterimol/B1: 2.39665  Sterimol/B2: 3.28217  Sterimol/B3: 3.59078
  Sterimol/B4: 6.2764  Sterimol/L: 20.8774 
 
 Surface and Volume Properties
  Accessible surface: 654.189  Positive charged surface: 432.462  Negative charged surface: 221.726  Volume: 349.375
  Hydrophobic surface: 566.419  Hydrophilic surface: 87.77
 
 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


MMs00751653
CHEMBRIDGE-ZINC03003759