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PUBCHEM-ZINC06845450

 MMsINC code: MMs03873165
Type: Neutral
Formula: C19H22N4O4
SMILES:   O(CC)c1cc2cc(C#N)c(nc2cc1)NCCCNC(=O)CCC(O)=O
InChI:   InChI=1/C19H22N4O4/c1-2-27-15-4-5-16-13(11-15)10-14(12-20)19(23-16)22-9-3-8-21-17(24)6-7-18(25)26/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,24)(H,22,23)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -2.94368  SlogP: 2.28818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00631988  Sterimol/B1: 2.3754  Sterimol/B2: 2.37777  Sterimol/B3: 2.52535
  Sterimol/B4: 8.92336  Sterimol/L: 23.8501 
 
 Surface and Volume Properties
  Accessible surface: 701.94  Positive charged surface: 464.534  Negative charged surface: 231.871  Volume: 353.25
  Hydrophobic surface: 417.867  Hydrophilic surface: 284.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03873166
PUBCHEM-ZINC06845450