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NCID-ZINC05373985

 MMsINC code: MMs02456867
Type: Neutral
Formula: C22H21N5O7
SMILES:   O=C1N=C(Nc2c1cc(cc2)CN(C=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
)N
InChI:   InChI=1/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.438 g/mol  logS: -4.12044  SlogP: 1.0442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10762  Sterimol/B1: 2.78829  Sterimol/B2: 3.66696  Sterimol/B3: 7.1681
  Sterimol/B4: 8.90883  Sterimol/L: 17.258 
 
 Surface and Volume Properties
  Accessible surface: 719.179  Positive charged surface: 427.866  Negative charged surface: 291.313  Volume: 405.875
  Hydrophobic surface: 287.752  Hydrophilic surface: 431.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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


MMs02456868
NCID-ZINC05373985