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NCID-ZINC05393060

 MMsINC code: MMs02458572
Type: Neutral
Formula: C24H28N2O6
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1N(CCCN(C)C)CCC(OCC)=O
InChI:   InChI=1/C24H28N2O6/c1-4-32-19(28)10-13-26(12-7-11-25(2)3)17-14-18(27)20-21(24(17)31)23(30)16-9-6-5-8-15(16)22(20)29/h5-6,8-9,14,27,31H,4,7,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.496 g/mol  logS: -3.80547  SlogP: 2.5845  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109185  Sterimol/B1: 2.37193  Sterimol/B2: 3.92214  Sterimol/B3: 5.6658
  Sterimol/B4: 13.3446  Sterimol/L: 18.7493 
 
 Surface and Volume Properties
  Accessible surface: 742.4  Positive charged surface: 541.459  Negative charged surface: 200.941  Volume: 418.875
  Hydrophobic surface: 542.988  Hydrophilic surface: 199.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02458573
NCID-ZINC05393060