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PUBCHEM-ZINC06032448

 MMsINC code: MMs03505172
Type: Neutral
Formula: C24H28N2O5
SMILES:   OC(=O)C(NC(C(=O)N(CC(O)=O)C1Cc2c(C1)cccc2)C)CCc1ccccc1
InChI:   InChI=1/C24H28N2O5/c1-16(25-21(24(30)31)12-11-17-7-3-2-4-8-17)23(29)26(15-22(27)28)20-13-18-9-5-6-10-19(18)14-20/h2-10,16,20-21,25H,11-15H2,1H3,(H,27,28)(H,30,31)/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -3.78733  SlogP: 2.13101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783697  Sterimol/B1: 3.02316  Sterimol/B2: 5.5792  Sterimol/B3: 5.66757
  Sterimol/B4: 6.04191  Sterimol/L: 19.9251 
 
 Surface and Volume Properties
  Accessible surface: 718.372  Positive charged surface: 412.687  Negative charged surface: 305.685  Volume: 411.125
  Hydrophobic surface: 501.56  Hydrophilic surface: 216.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03505173
PUBCHEM-ZINC06032448