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PUBCHEM-ZINC03875135

 MMsINC code: MMs03082808
Type: Neutral
Formula: C25H33N3O5
SMILES:   O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)CO)C
InChI:   InChI=1/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.555 g/mol  logS: -4.63776  SlogP: 2.42827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06537  Sterimol/B1: 2.45914  Sterimol/B2: 4.07548  Sterimol/B3: 4.44796
  Sterimol/B4: 10.4413  Sterimol/L: 20.7435 
 
 Surface and Volume Properties
  Accessible surface: 809.701  Positive charged surface: 515.312  Negative charged surface: 294.388  Volume: 453.25
  Hydrophobic surface: 606.76  Hydrophilic surface: 202.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.