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NCID-ZINC04964090

MMsINC code: MMs02420751

Type: Neutral
Formula: C23H32N6O14
SMILES:   O1C(C(NC(=O)C(N)C(O)C(O)COC(=O)N)C(=O)N2C\C(=C/C)\C2C(O)=O)C
(O)C(O)C1N1C=C(CO)C(=O)NC1=O
InChI:   InChI=1/C23H32N6O14/c1-2-7-3-28(12(7)21(38)39)19(37)11(26-18(36)10(24)13(32)9(31)6-42-22(25)40)16-14(33)15(34)20(43-16)29-4-8(5-30)17(35)27-23(29)41/h2,4,9-16,20,30-34H,3,5-6,24H2,1H3,(H2,25,40)(H,26,36)(H,38,39)(H,27,35,41)/b7-2+/t9-,10-,11+,12+,13-,14-,15+,16-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=138.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 616.537 g/mol  logS: -0.74295  SlogP: -6.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111423  Sterimol/B1: 3.07258  Sterimol/B2: 4.76664  Sterimol/B3: 5.88176
  Sterimol/B4: 8.9684  Sterimol/L: 16.5667 
 
 Surface and Volume Properties
  Accessible surface: 820.172  Positive charged surface: 514.165  Negative charged surface: 267.587  Volume: 506.875
  Hydrophobic surface: 266.281  Hydrophilic surface: 553.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 11  Hydrogen bond acceptors: 14  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02420752
NCID-ZINC04964090