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PUBCHEM-ZINC04407666

 MMsINC code: MMs03119665
Type: Neutral
Formula: C23H34N4O3
SMILES:   O(CCN(Cc1n(ccc1)C)C(=O)CN(CCCC)C(=O)Nc1cc(ccc1)C)C
InChI:   InChI=1/C23H34N4O3/c1-5-6-13-27(23(29)24-20-10-7-9-19(2)16-20)18-22(28)26(14-15-30-4)17-21-11-8-12-25(21)3/h7-12,16H,5-6,13-15,17-18H2,1-4H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -3.30759  SlogP: 4.26832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507739  Sterimol/B1: 2.38121  Sterimol/B2: 2.91561  Sterimol/B3: 3.98811
  Sterimol/B4: 12.5958  Sterimol/L: 18.533 
 
 Surface and Volume Properties
  Accessible surface: 743.624  Positive charged surface: 529.195  Negative charged surface: 214.428  Volume: 430.5
  Hydrophobic surface: 646.669  Hydrophilic surface: 96.955
 
 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: no related molecules available.