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CHEMBLOCK-ZINC04395597

 MMsINC code: MMs00549873
Type: Neutral
Formula: C21H25NO
SMILES:   O1CC(C1(c1ccccc1)c1ccccc1)C1CCN(CC1)C
InChI:   InChI=1/C21H25NO/c1-22-14-12-17(13-15-22)20-16-23-21(20,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.02075  SlogP: 4.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278067  Sterimol/B1: 3.8859  Sterimol/B2: 4.10012  Sterimol/B3: 6.00309
  Sterimol/B4: 7.41371  Sterimol/L: 14.4728 
 
 Surface and Volume Properties
  Accessible surface: 545.408  Positive charged surface: 355.131  Negative charged surface: 153.273  Volume: 324.375
  Hydrophobic surface: 519.949  Hydrophilic surface: 25.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00549874
CHEMBLOCK-ZINC04395597