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ASINEX-ZINC01360057

 MMsINC code: MMs00245971
Type: Neutral
Formula: C24H21FN4O2
SMILES:   Fc1ccccc1NC(=O)N(CC=1NC(=O)c2c(N=1)cccc2)CCc1ccccc1
InChI:   InChI=1/C24H21FN4O2/c25-19-11-5-7-13-21(19)27-24(31)29(15-14-17-8-2-1-3-9-17)16-22-26-20-12-6-4-10-18(20)23(30)28-22/h1-13H,14-16H2,(H,27,31)(H,26,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.456 g/mol  logS: -6.04746  SlogP: 4.37587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224216  Sterimol/B1: 2.93027  Sterimol/B2: 4.02707  Sterimol/B3: 5.49969
  Sterimol/B4: 12.5931  Sterimol/L: 15.0677 
 
 Surface and Volume Properties
  Accessible surface: 693.144  Positive charged surface: 382.34  Negative charged surface: 310.804  Volume: 390.25
  Hydrophobic surface: 597.021  Hydrophilic surface: 96.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.