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ASINEX-ZINC04861420

 MMsINC code: MMs00388104
Type: Neutral
Formula: C23H25FN4O2
SMILES:   Fc1ccccc1C(N(C(=O)c1n[nH]cc1)c1ccccc1)C(=O)NC(CC)(C)C
InChI:   InChI=1/C23H25FN4O2/c1-4-23(2,3)26-21(29)20(17-12-8-9-13-18(17)24)28(16-10-6-5-7-11-16)22(30)19-14-15-25-27-19/h5-15,20H,4H2,1-3H3,(H,25,27)(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.477 g/mol  logS: -5.25669  SlogP: 4.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154706  Sterimol/B1: 3.52644  Sterimol/B2: 4.79045  Sterimol/B3: 4.91772
  Sterimol/B4: 7.74395  Sterimol/L: 16.8492 
 
 Surface and Volume Properties
  Accessible surface: 632.777  Positive charged surface: 381.095  Negative charged surface: 251.682  Volume: 387.875
  Hydrophobic surface: 488.313  Hydrophilic surface: 144.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.