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PUBCHEM-ZINC05870522

 MMsINC code: MMs03424920
Type: Neutral
Formula: C21H24N4O5
SMILES:   OC=1N(CCCC)C(=O)NC(=O)C=1\C=N\C(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C21H24N4O5/c1-3-4-9-25-19(27)15(18(26)24-21(25)29)12-23-17(20(28)30-2)10-13-11-22-16-8-6-5-7-14(13)16/h5-8,11-12,17,22,27H,3-4,9-10H2,1-2H3,(H,24,26,29)/b23-12+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -3.9789  SlogP: 2.44427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102164  Sterimol/B1: 3.13108  Sterimol/B2: 4.67867  Sterimol/B3: 5.59153
  Sterimol/B4: 7.13126  Sterimol/L: 17.3835 
 
 Surface and Volume Properties
  Accessible surface: 695.356  Positive charged surface: 481.048  Negative charged surface: 211.958  Volume: 384
  Hydrophobic surface: 463.846  Hydrophilic surface: 231.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.