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CHEMBRIDGE-ZINC03002104

 MMsINC code: MMs00750489
Type: Neutral
Formula: C20H27NO2
SMILES:   O(Cc1ccccc1)c1ccc(OCCCNC(C)(C)C)cc1
InChI:   InChI=1/C20H27NO2/c1-20(2,3)21-14-7-15-22-18-10-12-19(13-11-18)23-16-17-8-5-4-6-9-17/h4-6,8-13,21H,7,14-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.20388  SlogP: 4.689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312827  Sterimol/B1: 2.31868  Sterimol/B2: 2.38831  Sterimol/B3: 4.89859
  Sterimol/B4: 6.61307  Sterimol/L: 21.8246 
 
 Surface and Volume Properties
  Accessible surface: 662.931  Positive charged surface: 422.408  Negative charged surface: 240.523  Volume: 338.625
  Hydrophobic surface: 575.307  Hydrophilic surface: 87.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00750490
CHEMBRIDGE-ZINC03002104