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NCID-ZINC05201805

 MMsINC code: MMs02447683
Type: Neutral
Formula: C19H30N6O5
SMILES:   OC(C(NC(=O)C(N)CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C19H30N6O5/c1-11(26)15(25-16(27)13(20)8-5-9-23-19(21)22)17(28)24-14(18(29)30)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-15,26H,5,8-10,20H2,1H3,(H,24,28)(H,25,27)(H,29,30)(H4,21,22,23)/t11-,13-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.486 g/mol  logS: -2.301  SlogP: -1.74536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754852  Sterimol/B1: 3.55585  Sterimol/B2: 5.48492  Sterimol/B3: 5.832
  Sterimol/B4: 6.0599  Sterimol/L: 20.0896 
 
 Surface and Volume Properties
  Accessible surface: 715.856  Positive charged surface: 483.673  Negative charged surface: 232.183  Volume: 397.875
  Hydrophobic surface: 343.466  Hydrophilic surface: 372.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02447684
NCID-ZINC05201805