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ASINEX-ZINC00792644

 MMsINC code: MMs00165408
Type: Neutral
Formula: C28H31N3O3
SMILES:   O(C)c1ccc(N(C(=O)c2ncccc2)C2(CCCCC2)C(=O)Nc2c(cccc2C)C)cc1
InChI:   InChI=1/C28H31N3O3/c1-20-10-9-11-21(2)25(20)30-27(33)28(17-6-4-7-18-28)31(22-13-15-23(34-3)16-14-22)26(32)24-12-5-8-19-29-24/h5,8-16,19H,4,6-7,17-18H2,1-3H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=294.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.574 g/mol  logS: -5.98255  SlogP: 5.69544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27125  Sterimol/B1: 3.81469  Sterimol/B2: 4.14202  Sterimol/B3: 5.72173
  Sterimol/B4: 9.14477  Sterimol/L: 15.3639 
 
 Surface and Volume Properties
  Accessible surface: 665.399  Positive charged surface: 434.37  Negative charged surface: 231.029  Volume: 446.25
  Hydrophobic surface: 612.462  Hydrophilic surface: 52.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.