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CHEMBRIDGE-ZINC02922335

 MMsINC code: MMs00741574
Type: Neutral
Formula: C20H30N2O2
SMILES:   O1CCN(CC1)CCCNC(=O)\C=C\c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H30N2O2/c1-20(2,3)18-8-5-17(6-9-18)7-10-19(23)21-11-4-12-22-13-15-24-16-14-22/h5-10H,4,11-16H2,1-3H3,(H,21,23)/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -4.44755  SlogP: 2.8358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197476  Sterimol/B1: 2.42569  Sterimol/B2: 4.29612  Sterimol/B3: 4.51368
  Sterimol/B4: 4.76744  Sterimol/L: 21.6666 
 
 Surface and Volume Properties
  Accessible surface: 661.015  Positive charged surface: 484.193  Negative charged surface: 176.821  Volume: 356.375
  Hydrophobic surface: 542.083  Hydrophilic surface: 118.932
 
 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


MMs00741575
CHEMBRIDGE-ZINC02922335