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IBS-ZINC02129934

 MMsINC code: MMs01792491
Type: Neutral
Formula: C22H20N4O4
SMILES:   O=C1N(C=Nc2c1cccc2)CCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C22H20N4O4/c27-20(9-10-26-13-24-18-8-4-2-6-16(18)21(26)28)25-19(22(29)30)11-14-12-23-17-7-3-1-5-15(14)17/h1-8,12-13,19,23H,9-11H2,(H,25,27)(H,29,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -4.15134  SlogP: 2.48567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689375  Sterimol/B1: 2.23065  Sterimol/B2: 3.51968  Sterimol/B3: 5.41332
  Sterimol/B4: 9.20302  Sterimol/L: 17.1205 
 
 Surface and Volume Properties
  Accessible surface: 663.325  Positive charged surface: 392.384  Negative charged surface: 268.145  Volume: 372.375
  Hydrophobic surface: 441.072  Hydrophilic surface: 222.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01792492
IBS-ZINC02129934