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ENAMINE-ZINC03268788

 MMsINC code: MMs01341233
Type: Neutral
Formula: C27H28N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H28N2O4/c1-19(2)24(29-26(31)22-16-10-5-11-17-22)27(32)33-18-23(30)28-25(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-17,19,24-25H,18H2,1-2H3,(H,28,30)(H,29,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.531 g/mol  logS: -6.3783  SlogP: 3.9855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885412  Sterimol/B1: 2.5106  Sterimol/B2: 5.57374  Sterimol/B3: 5.82595
  Sterimol/B4: 7.30673  Sterimol/L: 20.8134 
 
 Surface and Volume Properties
  Accessible surface: 769.07  Positive charged surface: 441.809  Negative charged surface: 327.262  Volume: 440.5
  Hydrophobic surface: 645.238  Hydrophilic surface: 123.832
 
 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.