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NCID-ZINC05706421

 MMsINC code: MMs02487089
Type: Ionized
Formula: C20H33N4O12+
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)N(N=O)CC[NH+](CCO)C
)C1OC(=O)C
InChI:   InChI=1/C20H32N4O12/c1-11(26)32-10-15-17(33-12(2)27)18(34-13(3)28)16(19(36-15)35-14(4)29)21-20(30)24(22-31)7-6-23(5)8-9-25/h15-19,25H,6-10H2,1-5H3,(H,21,30)/p+1/t15-,16-,17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.5 g/mol  logS: -1.54297  SlogP: -2.7305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114784  Sterimol/B1: 2.19442  Sterimol/B2: 4.38935  Sterimol/B3: 5.26625
  Sterimol/B4: 10.5481  Sterimol/L: 18.2971 
 
 Surface and Volume Properties
  Accessible surface: 798.11  Positive charged surface: 529.56  Negative charged surface: 268.55  Volume: 462.875
  Hydrophobic surface: 565.767  Hydrophilic surface: 232.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs02487088
NCID-ZINC05706421