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CHEMBRIDGE-ZINC02170533

 MMsINC code: MMs00703341
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CCNC(=O)CCCc1c2c([nH]c1)cccc2)c1ccc(cc1)CCC
InChI:   InChI=1/C23H28N2O2/c1-2-6-18-11-13-20(14-12-18)27-16-15-24-23(26)10-5-7-19-17-25-22-9-4-3-8-21(19)22/h3-4,8-9,11-14,17,25H,2,5-7,10,15-16H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.31515  SlogP: 4.63824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245059  Sterimol/B1: 3.48154  Sterimol/B2: 4.02205  Sterimol/B3: 4.202
  Sterimol/B4: 5.09256  Sterimol/L: 23.9291 
 
 Surface and Volume Properties
  Accessible surface: 731.918  Positive charged surface: 487.938  Negative charged surface: 238.848  Volume: 383.125
  Hydrophobic surface: 611.39  Hydrophilic surface: 120.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.