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ENAMINE-ZINC03344198

 MMsINC code: MMs01385076
Type: Neutral
Formula: C22H20N4O5
SMILES:   O=C1N(CCOC(=O)C(NC(=O)N)Cc2c3c([nH]c2)cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C22H20N4O5/c23-22(30)25-18(11-13-12-24-17-8-4-3-5-14(13)17)21(29)31-10-9-26-19(27)15-6-1-2-7-16(15)20(26)28/h1-8,12,18,24H,9-11H2,(H3,23,25,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.425 g/mol  logS: -4.58195  SlogP: 1.58667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857951  Sterimol/B1: 2.69447  Sterimol/B2: 5.0832  Sterimol/B3: 5.14854
  Sterimol/B4: 5.95288  Sterimol/L: 16.5153 
 
 Surface and Volume Properties
  Accessible surface: 657.512  Positive charged surface: 398.643  Negative charged surface: 255.822  Volume: 376.125
  Hydrophobic surface: 429.52  Hydrophilic surface: 227.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.