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PUBCHEM-ZINC05827983

 MMsINC code: MMs03403570
Type: Neutral
Formula: C25H26N2O3
SMILES:   OC1C(O)C(N(CC#C)C(=O)N(CC#C)C1Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C25H26N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h1-2,5-14,21-24,28-29H,15-18H2/t21-,22-,23+,24+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=333.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -4.63215  SlogP: 1.93476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.510957  Sterimol/B1: 2.077  Sterimol/B2: 2.46394  Sterimol/B3: 9.77394
  Sterimol/B4: 9.84776  Sterimol/L: 13.475 
 
 Surface and Volume Properties
  Accessible surface: 608.547  Positive charged surface: 326.055  Negative charged surface: 282.493  Volume: 393.125
  Hydrophobic surface: 509.849  Hydrophilic surface: 98.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.