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NCID-ZINC05809864

 MMsINC code: MMs02499609
Type: Neutral
Formula: C22H21N5O5
SMILES:   O(C)c1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccccc3C(O)=O)c2C)cc1
InChI:   InChI=1/C22H21N5O5/c1-13-21(25-24-18-7-5-4-6-17(18)22(30)31)14(2)27(26-13)20(29)12-19(28)23-15-8-10-16(32-3)11-9-15/h4-11H,12H2,1-3H3,(H,23,28)(H,30,31)/b25-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.44 g/mol  logS: -4.51995  SlogP: 4.29114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00765991  Sterimol/B1: 2.60043  Sterimol/B2: 2.74902  Sterimol/B3: 3.29545
  Sterimol/B4: 7.23786  Sterimol/L: 24.0936 
 
 Surface and Volume Properties
  Accessible surface: 723.739  Positive charged surface: 476.584  Negative charged surface: 247.155  Volume: 394.5
  Hydrophobic surface: 560.846  Hydrophilic surface: 162.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs02499610
NCID-ZINC05809864