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ASINEX-ZINC04914964

 MMsINC code: MMs00404332
Type: Neutral
Formula: C22H24FN5O2
SMILES:   Fc1ccccc1N1CCN(CC1)C=1NC(CC(=O)N=1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H24FN5O2/c1-15-6-8-16(9-7-15)24-21(30)18-14-20(29)26-22(25-18)28-12-10-27(11-13-28)19-5-3-2-4-17(19)23/h2-9,18H,10-14H2,1H3,(H,24,30)(H,25,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.465 g/mol  logS: -4.6471  SlogP: 2.13932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480639  Sterimol/B1: 2.39704  Sterimol/B2: 3.71322  Sterimol/B3: 4.08717
  Sterimol/B4: 8.73667  Sterimol/L: 20.5861 
 
 Surface and Volume Properties
  Accessible surface: 698.636  Positive charged surface: 444.109  Negative charged surface: 254.527  Volume: 380.375
  Hydrophobic surface: 562.841  Hydrophilic surface: 135.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.