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ENAMINE-ZINC03360968

 MMsINC code: MMs01395848
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(C(=O)CNC(=O)c1cc(C)c(cc1)C)CC(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C23H28N2O4/c1-5-15(2)19-8-6-7-9-20(19)25-21(26)14-29-22(27)13-24-23(28)18-11-10-16(3)17(4)12-18/h6-12,15H,5,13-14H2,1-4H3,(H,24,28)(H,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -6.58958  SlogP: 3.72864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0141868  Sterimol/B1: 1.99705  Sterimol/B2: 2.6705  Sterimol/B3: 4.48545
  Sterimol/B4: 8.99181  Sterimol/L: 21.6293 
 
 Surface and Volume Properties
  Accessible surface: 738.883  Positive charged surface: 463.362  Negative charged surface: 275.521  Volume: 396.5
  Hydrophobic surface: 569.688  Hydrophilic surface: 169.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.