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ASINEX-ZINC01359819

 MMsINC code: MMs00245853
Type: Neutral
Formula: C25H22FN3O2
SMILES:   Fc1ccc(cc1)CN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)CCc1ccccc1
InChI:   InChI=1/C25H22FN3O2/c26-20-13-10-19(11-14-20)16-29(24(30)15-12-18-6-2-1-3-7-18)17-23-27-22-9-5-4-8-21(22)25(31)28-23/h1-11,13-14H,12,15-17H2,(H,27,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.468 g/mol  logS: -6.0322  SlogP: 4.52707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890903  Sterimol/B1: 2.89347  Sterimol/B2: 2.98886  Sterimol/B3: 4.52954
  Sterimol/B4: 11.1759  Sterimol/L: 16.5767 
 
 Surface and Volume Properties
  Accessible surface: 688.865  Positive charged surface: 373.356  Negative charged surface: 315.509  Volume: 396.125
  Hydrophobic surface: 579.917  Hydrophilic surface: 108.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.