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ENAMINE-ZINC03190300

 MMsINC code: MMs01300895
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)N1CCCCCC1)C
InChI:   InChI=1/C24H29N3O4/c1-17(24(30)27-15-7-3-4-8-16-27)25-23(29)20-9-5-6-10-21(20)26-22(28)18-11-13-19(31-2)14-12-18/h5-6,9-14,17H,3-4,7-8,15-16H2,1-2H3,(H,25,29)(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.90109  SlogP: 3.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601814  Sterimol/B1: 2.09235  Sterimol/B2: 6.09527  Sterimol/B3: 7.50082
  Sterimol/B4: 7.50168  Sterimol/L: 17.4577 
 
 Surface and Volume Properties
  Accessible surface: 716.568  Positive charged surface: 484.888  Negative charged surface: 231.68  Volume: 410.875
  Hydrophobic surface: 613.035  Hydrophilic surface: 103.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.