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CHEMBRIDGE-ZINC02863731

 MMsINC code: MMs00728894
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CC)c1cc(ccc1OCC(C)C)CNC(C)c1ccccc1
InChI:   InChI=1/C21H29NO2/c1-5-23-21-13-18(11-12-20(21)24-15-16(2)3)14-22-17(4)19-9-7-6-8-10-19/h6-13,16-17,22H,5,14-15H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.37921  SlogP: 5.3328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102472  Sterimol/B1: 2.32089  Sterimol/B2: 3.40107  Sterimol/B3: 5.52451
  Sterimol/B4: 9.13129  Sterimol/L: 18.4206 
 
 Surface and Volume Properties
  Accessible surface: 678.551  Positive charged surface: 466.065  Negative charged surface: 212.486  Volume: 359.125
  Hydrophobic surface: 575.334  Hydrophilic surface: 103.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00728895
CHEMBRIDGE-ZINC02863731