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NCID-ZINC01573662

 MMsINC code: MMs02233025
Type: Neutral
Formula: C21H21N7O7
SMILES:   O=C1NC(=Nc2ncc(nc12)CN(C(=O)C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O
)=O)N
InChI:   InChI=1/C21H21N7O7/c1-10(29)28(9-12-8-23-17-16(24-12)19(33)27-21(22)26-17)13-4-2-11(3-5-13)18(32)25-14(20(34)35)6-7-15(30)31/h2-5,8,14H,6-7,9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H3,22,23,26,27,33)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.441 g/mol  logS: -2.33234  SlogP: 0.0335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888981  Sterimol/B1: 2.3977  Sterimol/B2: 4.58175  Sterimol/B3: 4.71862
  Sterimol/B4: 8.7914  Sterimol/L: 20.0893 
 
 Surface and Volume Properties
  Accessible surface: 750.856  Positive charged surface: 467.345  Negative charged surface: 283.511  Volume: 412.375
  Hydrophobic surface: 288.455  Hydrophilic surface: 462.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02233026
NCID-ZINC01573662