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CHEMBLOCK-ZINC02876094

 MMsINC code: MMs00534170
Type: Neutral
Formula: C17H21NO
SMILES:   O(CCN)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-17(2,14-6-4-3-5-7-14)15-8-10-16(11-9-15)19-13-12-18/h3-11H,12-13,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -4.27344  SlogP: 3.35  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113589  Sterimol/B1: 2.40855  Sterimol/B2: 3.14881  Sterimol/B3: 4.59517
  Sterimol/B4: 7.09313  Sterimol/L: 14.9068 
 
 Surface and Volume Properties
  Accessible surface: 515.882  Positive charged surface: 353.835  Negative charged surface: 162.047  Volume: 275
  Hydrophobic surface: 414.609  Hydrophilic surface: 101.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00534171
CHEMBLOCK-ZINC02876094