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PUBCHEM-ZINC05757280

 MMsINC code: MMs03372526
Type: Neutral
Formula: C21H22N4O4
SMILES:   O1CCN(CC1)CCc1nc(Nc2cc(C(O)=O)c(O)cc2)c2c(n1)cccc2
InChI:   InChI=1/C21H22N4O4/c26-18-6-5-14(13-16(18)21(27)28)22-20-15-3-1-2-4-17(15)23-19(24-20)7-8-25-9-11-29-12-10-25/h1-6,13,26H,7-12H2,(H,27,28)(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -3.72967  SlogP: 2.65187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983566  Sterimol/B1: 3.34356  Sterimol/B2: 3.70597  Sterimol/B3: 3.98102
  Sterimol/B4: 11.7476  Sterimol/L: 14.7494 
 
 Surface and Volume Properties
  Accessible surface: 664.931  Positive charged surface: 462.492  Negative charged surface: 197.249  Volume: 366
  Hydrophobic surface: 476.981  Hydrophilic surface: 187.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.