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NCID-ZINC05954775

 MMsINC code: MMs02512871
Type: Neutral
Formula: C24H28N2O7
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2NCCNC)c2cc(OC)c(O)c(OC)c2)C1=O
InChI:   InChI=1/C24H28N2O7/c1-25-4-5-26-22-14-9-17-16(32-11-33-17)8-13(14)20(21-15(22)10-31-24(21)28)12-6-18(29-2)23(27)19(7-12)30-3/h6-9,15,20-22,25-27H,4-5,10-11H2,1-3H3/t15-,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.495 g/mol  logS: -2.80238  SlogP: 2.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168709  Sterimol/B1: 3.8604  Sterimol/B2: 3.9939  Sterimol/B3: 5.88946
  Sterimol/B4: 8.82327  Sterimol/L: 17.9023 
 
 Surface and Volume Properties
  Accessible surface: 699.269  Positive charged surface: 563.321  Negative charged surface: 135.948  Volume: 415.25
  Hydrophobic surface: 500.753  Hydrophilic surface: 198.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02512872
NCID-ZINC05954775