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CHEMBLOCK-ZINC04597902

 MMsINC code: MMs00560696
Type: Neutral
Formula: C20H25NO
SMILES:   OC(C)(C)C1(N(CCc2c1cccc2)Cc1ccccc1)C
InChI:   InChI=1/C20H25NO/c1-19(2,22)20(3)18-12-8-7-11-17(18)13-14-21(20)15-16-9-5-4-6-10-16/h4-12,22H,13-15H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.98719  SlogP: 4.30887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171588  Sterimol/B1: 1.969  Sterimol/B2: 4.26528  Sterimol/B3: 5.77347
  Sterimol/B4: 5.97588  Sterimol/L: 14.5638 
 
 Surface and Volume Properties
  Accessible surface: 517.513  Positive charged surface: 321.966  Negative charged surface: 195.547  Volume: 310.375
  Hydrophobic surface: 440.621  Hydrophilic surface: 76.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00560697
CHEMBLOCK-ZINC04597902