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ASINEX-ZINC01329660

 MMsINC code: MMs00236763
Type: Neutral
Formula: C30H30FN3O3
SMILES:   Fc1ccccc1N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)C(=O)Cc1c2c([nH]c1)c
ccc2
InChI:   InChI=1/C30H30FN3O3/c31-25-11-5-7-13-27(25)34(28(36)18-21-19-32-26-12-6-4-10-24(21)26)29(20-14-16-23(35)17-15-20)30(37)33-22-8-2-1-3-9-22/h4-7,10-17,19,22,29,32,35H,1-3,8-9,18H2,(H,33,37)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.586 g/mol  logS: -6.94489  SlogP: 5.87397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186012  Sterimol/B1: 3.1258  Sterimol/B2: 5.49054  Sterimol/B3: 5.6509
  Sterimol/B4: 10.6915  Sterimol/L: 17.3879 
 
 Surface and Volume Properties
  Accessible surface: 787.089  Positive charged surface: 501.178  Negative charged surface: 282.661  Volume: 477.5
  Hydrophobic surface: 656.211  Hydrophilic surface: 130.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.