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CHEMBLOCK-ZINC04726127

 MMsINC code: MMs00574052
Type: Neutral
Formula: C21H26N2O2
SMILES:   O=C1N(C(=O)C2C1C1(N3C2CCC3)CCC(CC1)C)c1ccccc1
InChI:   InChI=1/C21H26N2O2/c1-14-9-11-21(12-10-14)18-17(16-8-5-13-22(16)21)19(24)23(20(18)25)15-6-3-2-4-7-15/h2-4,6-7,14,16-18H,5,8-13H2,1H3/t14-,16-,17+,18+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.11556  SlogP: 3.2191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990245  Sterimol/B1: 2.86612  Sterimol/B2: 3.46174  Sterimol/B3: 3.81099
  Sterimol/B4: 7.11972  Sterimol/L: 16.2631 
 
 Surface and Volume Properties
  Accessible surface: 550.284  Positive charged surface: 371.859  Negative charged surface: 178.425  Volume: 330.875
  Hydrophobic surface: 481.207  Hydrophilic surface: 69.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00574053
CHEMBLOCK-ZINC04726127