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IFLAB-ZINC04376433

 MMsINC code: MMs02050269
Type: Neutral
Formula: C20H25N3O4
SMILES:   o1cccc1C(N1CCOCC1)CNC(=O)C(=O)NCCc1ccccc1
InChI:   InChI=1/C20H25N3O4/c24-19(21-9-8-16-5-2-1-3-6-16)20(25)22-15-17(18-7-4-12-27-18)23-10-13-26-14-11-23/h1-7,12,17H,8-11,13-15H2,(H,21,24)(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.47389  SlogP: 1.22347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460273  Sterimol/B1: 3.23881  Sterimol/B2: 4.16085  Sterimol/B3: 4.35115
  Sterimol/B4: 5.05936  Sterimol/L: 20.1755 
 
 Surface and Volume Properties
  Accessible surface: 672.608  Positive charged surface: 449.942  Negative charged surface: 222.666  Volume: 360.125
  Hydrophobic surface: 560.43  Hydrophilic surface: 112.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02050270
IFLAB-ZINC04376433