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NCID-ZINC05848221

 MMsINC code: MMs02507195
Type: Neutral
Formula: C24H24N2O5
SMILES:   O(C(=O)CC1c2c(N(C(=O)C)C1c1[nH]c3c(cccc3)c1CC(OC)=O)cccc2)C
InChI:   InChI=1/C24H24N2O5/c1-14(27)26-20-11-7-5-9-16(20)18(13-22(29)31-3)24(26)23-17(12-21(28)30-2)15-8-4-6-10-19(15)25-23/h4-11,18,24-25H,12-13H2,1-3H3/t18-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -4.49078  SlogP: 3.73337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.230305  Sterimol/B1: 2.49585  Sterimol/B2: 3.7175  Sterimol/B3: 7.48232
  Sterimol/B4: 8.89264  Sterimol/L: 14.5741 
 
 Surface and Volume Properties
  Accessible surface: 672.035  Positive charged surface: 445.847  Negative charged surface: 223.037  Volume: 397.75
  Hydrophobic surface: 595.951  Hydrophilic surface: 76.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.