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PUBCHEM-ZINC04588136

 MMsINC code: MMs03138102
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)CCC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C25H26N2O3/c1-19(21-10-6-3-7-11-21)26-24(28)16-17-25(29)27-22-12-14-23(15-13-22)30-18-20-8-4-2-5-9-20/h2-15,19H,16-18H2,1H3,(H,26,28)(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.43677  SlogP: 5.2236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227815  Sterimol/B1: 2.22547  Sterimol/B2: 3.16579  Sterimol/B3: 4.96651
  Sterimol/B4: 6.38606  Sterimol/L: 24.9196 
 
 Surface and Volume Properties
  Accessible surface: 765.171  Positive charged surface: 458.81  Negative charged surface: 306.361  Volume: 402.5
  Hydrophobic surface: 656.091  Hydrophilic surface: 109.08
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.