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NCID-ZINC05699948

 MMsINC code: MMs02486455
Type: Neutral
Formula: C27H36N2O4
SMILES:   O=C1N(C(CC(C)C)C(=O)N(C(=O)C2CCCCC2)C2CCCCC2)C(=O)c2c1cccc2
InChI:   InChI=1/C27H36N2O4/c1-18(2)17-23(29-25(31)21-15-9-10-16-22(21)26(29)32)27(33)28(20-13-7-4-8-14-20)24(30)19-11-5-3-6-12-19/h9-10,15-16,18-20,23H,3-8,11-14,17H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.595 g/mol  logS: -7.2737  SlogP: 4.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128222  Sterimol/B1: 2.39655  Sterimol/B2: 2.5476  Sterimol/B3: 6.4457
  Sterimol/B4: 10.4876  Sterimol/L: 17.416 
 
 Surface and Volume Properties
  Accessible surface: 710.085  Positive charged surface: 481.834  Negative charged surface: 228.251  Volume: 450.125
  Hydrophobic surface: 610.068  Hydrophilic surface: 100.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.