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IBS-ZINC01237079

 MMsINC code: MMs01762869
Type: Neutral
Formula: C22H19N5O4
SMILES:   O=C1N(C(Cc2nc[nH]c2)C(=O)NC(=O)NCc2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C22H19N5O4/c28-19(26-22(31)24-11-14-6-2-1-3-7-14)18(10-15-12-23-13-25-15)27-20(29)16-8-4-5-9-17(16)21(27)30/h1-9,12-13,18H,10-11H2,(H,23,25)(H2,24,26,28,31)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.425 g/mol  logS: -4.69024  SlogP: 1.90937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518501  Sterimol/B1: 3.93108  Sterimol/B2: 3.9413  Sterimol/B3: 5.13563
  Sterimol/B4: 6.30101  Sterimol/L: 19.8514 
 
 Surface and Volume Properties
  Accessible surface: 690.944  Positive charged surface: 414.712  Negative charged surface: 276.232  Volume: 378.875
  Hydrophobic surface: 489.772  Hydrophilic surface: 201.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.