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CHEMBRIDGE-ZINC02980459

 MMsINC code: MMs00744693
Type: Neutral
Formula: C25H31NO4
SMILES:   O(C(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)C(C)C)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H31NO4/c1-16(2)22(24(29)30-15-21(27)18-9-7-17(3)8-10-18)26-23(28)19-11-13-20(14-12-19)25(4,5)6/h7-14,16,22H,15H2,1-6H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.526 g/mol  logS: -7.26268  SlogP: 4.47302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220723  Sterimol/B1: 2.31828  Sterimol/B2: 3.29857  Sterimol/B3: 3.45243
  Sterimol/B4: 8.43869  Sterimol/L: 22.7112 
 
 Surface and Volume Properties
  Accessible surface: 733.631  Positive charged surface: 449.868  Negative charged surface: 283.763  Volume: 417.625
  Hydrophobic surface: 562.81  Hydrophilic surface: 170.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.