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CHEMBLOCK-ZINC04525289

 MMsINC code: MMs00555219
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(CC(=O)Nc1ccc(cc1)C(=O)N1C(CCCC1C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H28N2O3/c1-18-6-5-7-19(2)28(18)26(30)21-10-13-23(14-11-21)27-25(29)17-31-24-15-12-20-8-3-4-9-22(20)16-24/h3-4,8-16,18-19H,5-7,17H2,1-2H3,(H,27,29)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -6.75828  SlogP: 5.2604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348591  Sterimol/B1: 2.3182  Sterimol/B2: 2.48906  Sterimol/B3: 5.73879
  Sterimol/B4: 6.25584  Sterimol/L: 22.8721 
 
 Surface and Volume Properties
  Accessible surface: 714.609  Positive charged surface: 443.957  Negative charged surface: 261.441  Volume: 410.875
  Hydrophobic surface: 608.184  Hydrophilic surface: 106.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.