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PUBCHEM-ZINC00997697

 MMsINC code: MMs02752708
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C(C)C)c1ccc(cc1)C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=O)C
InChI:   InChI=1/C26H30N2O3/c1-16(2)31-19-12-10-18(11-13-19)25-24-21(14-26(4,5)15-23(24)30)27-20-8-6-7-9-22(20)28(25)17(3)29/h6-13,16,25,27H,14-15H2,1-5H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.96354  SlogP: 5.7322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186662  Sterimol/B1: 3.45322  Sterimol/B2: 4.01703  Sterimol/B3: 6.08541
  Sterimol/B4: 8.25374  Sterimol/L: 15.7855 
 
 Surface and Volume Properties
  Accessible surface: 677.853  Positive charged surface: 445.693  Negative charged surface: 232.16  Volume: 416.125
  Hydrophobic surface: 523.98  Hydrophilic surface: 153.873
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.