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ASINEX-ZINC05021969

 MMsINC code: MMs00438035
Type: Neutral
Formula: C20H23NO3
SMILES:   OC(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)CCCC
InChI:   InChI=1/C20H23NO3/c1-2-3-14-17(20(23)24)21-19(22)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18H,2-3,14H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -4.7902  SlogP: 3.5781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243735  Sterimol/B1: 3.64425  Sterimol/B2: 3.71852  Sterimol/B3: 6.73644
  Sterimol/B4: 7.63635  Sterimol/L: 14.9247 
 
 Surface and Volume Properties
  Accessible surface: 604.908  Positive charged surface: 384.104  Negative charged surface: 220.804  Volume: 330.875
  Hydrophobic surface: 483.706  Hydrophilic surface: 121.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00438036
ASINEX-ZINC05021969