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ASINEX-ZINC01367019

 MMsINC code: MMs00249305
Type: Neutral
Formula: C25H28N2O4
SMILES:   O(C)c1cc2C=C(CN(C(=O)c3ccc(cc3)C)C3CCCC3)C(=O)Nc2cc1OC
InChI:   InChI=1/C25H28N2O4/c1-16-8-10-17(11-9-16)25(29)27(20-6-4-5-7-20)15-19-12-18-13-22(30-2)23(31-3)14-21(18)26-24(19)28/h8-14,20H,4-7,15H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.58986  SlogP: 4.43272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129566  Sterimol/B1: 2.15289  Sterimol/B2: 3.34738  Sterimol/B3: 4.84819
  Sterimol/B4: 11.3386  Sterimol/L: 15.5005 
 
 Surface and Volume Properties
  Accessible surface: 685.828  Positive charged surface: 519.949  Negative charged surface: 165.879  Volume: 405.625
  Hydrophobic surface: 618.26  Hydrophilic surface: 67.568
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.