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CHEMBRIDGE-ZINC02893843

 MMsINC code: MMs00737257
Type: Neutral
Formula: C20H27NO2
SMILES:   O(C)c1cc(OC)ccc1CN(Cc1ccccc1)CCCC
InChI:   InChI=1/C20H27NO2/c1-4-5-13-21(15-17-9-7-6-8-10-17)16-18-11-12-19(22-2)14-20(18)23-3/h6-12,14H,4-5,13,15-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.16919  SlogP: 5.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18936  Sterimol/B1: 2.33795  Sterimol/B2: 4.1686  Sterimol/B3: 4.36549
  Sterimol/B4: 9.40433  Sterimol/L: 15.5811 
 
 Surface and Volume Properties
  Accessible surface: 608.961  Positive charged surface: 455.497  Negative charged surface: 153.464  Volume: 337.625
  Hydrophobic surface: 565.013  Hydrophilic surface: 43.948
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00737258
CHEMBRIDGE-ZINC02893843