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PUBCHEM-ZINC02336375

 MMsINC code: MMs02885349
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C)c1cc2c(n(C)c(C(OCC)=O)c2NC(=O)CN2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C24H27N3O4/c1-4-31-24(29)23-22(19-13-18(30-3)9-10-20(19)26(23)2)25-21(28)15-27-12-11-16-7-5-6-8-17(16)14-27/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.53278  SlogP: 3.98597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870132  Sterimol/B1: 2.49371  Sterimol/B2: 4.30407  Sterimol/B3: 5.01535
  Sterimol/B4: 10.9487  Sterimol/L: 18.4939 
 
 Surface and Volume Properties
  Accessible surface: 726.134  Positive charged surface: 524.953  Negative charged surface: 195.531  Volume: 407.25
  Hydrophobic surface: 631.276  Hydrophilic surface: 94.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02885350
PUBCHEM-ZINC02336375