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NCID-ZINC04962460

 MMsINC code: MMs02419172
Type: Neutral
Formula: C22H25N3O6
SMILES:   O(C(=O)C(NC(=O)c1ccc(NC(=O)c2cccnc2)cc1)CCC(OCC)=O)CC
InChI:   InChI=1/C22H25N3O6/c1-3-30-19(26)12-11-18(22(29)31-4-2)25-20(27)15-7-9-17(10-8-15)24-21(28)16-6-5-13-23-14-16/h5-10,13-14,18H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.457 g/mol  logS: -3.79731  SlogP: 2.3387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0272142  Sterimol/B1: 2.15656  Sterimol/B2: 3.40798  Sterimol/B3: 3.57081
  Sterimol/B4: 13.1395  Sterimol/L: 20.3818 
 
 Surface and Volume Properties
  Accessible surface: 775.786  Positive charged surface: 519.257  Negative charged surface: 256.529  Volume: 404
  Hydrophobic surface: 573.638  Hydrophilic surface: 202.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.