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NCID-ZINC04877106

 MMsINC code: MMs02411305
Type: Neutral
Formula: C28H35N3O6
SMILES:   O(C(=O)C1=C(C)C(=NC1=C)C(c1[nH]c(C)c(C(OCC)=O)c1C)c1[nH]c(C)
c(C(OCC)=O)c1C)CC
InChI:   InChI=1/C28H35N3O6/c1-10-35-26(32)19-13(4)23(29-16(19)7)22(24-14(5)20(17(8)30-24)27(33)36-11-2)25-15(6)21(18(9)31-25)28(34)37-12-3/h22,30-31H,7,10-12H2,1-6,8-9H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.603 g/mol  logS: -5.02473  SlogP: 4.90968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178149  Sterimol/B1: 2.55113  Sterimol/B2: 3.48792  Sterimol/B3: 5.8845
  Sterimol/B4: 15.8713  Sterimol/L: 18.548 
 
 Surface and Volume Properties
  Accessible surface: 885.532  Positive charged surface: 571.912  Negative charged surface: 313.62  Volume: 503.625
  Hydrophobic surface: 653.98  Hydrophilic surface: 231.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.