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IBS-ZINC04711655

 MMsINC code: MMs01889258
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C(=O)c1cc(NC(=O)CCC)c(N2CCN(CC2)C(=O)c2ccccc2)cc1)CC
InChI:   InChI=1/C24H29N3O4/c1-3-8-22(28)25-20-17-19(24(30)31-4-2)11-12-21(20)26-13-15-27(16-14-26)23(29)18-9-6-5-7-10-18/h5-7,9-12,17H,3-4,8,13-16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.93099  SlogP: 3.5643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750572  Sterimol/B1: 1.98912  Sterimol/B2: 3.92144  Sterimol/B3: 4.93596
  Sterimol/B4: 13.7958  Sterimol/L: 17.8291 
 
 Surface and Volume Properties
  Accessible surface: 757.318  Positive charged surface: 521.68  Negative charged surface: 235.638  Volume: 417.25
  Hydrophobic surface: 598.021  Hydrophilic surface: 159.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.