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ASINEX-ZINC04897647

 MMsINC code: MMs00398170
Type: Neutral
Formula: C23H27FN4O3
SMILES:   Fc1ccc(NC(=O)N2CCC(NC(=O)C(NC(=O)C)Cc3ccccc3)CC2)cc1
InChI:   InChI=1/C23H27FN4O3/c1-16(29)25-21(15-17-5-3-2-4-6-17)22(30)26-20-11-13-28(14-12-20)23(31)27-19-9-7-18(24)8-10-19/h2-10,20-21H,11-15H2,1H3,(H,25,29)(H,26,30)(H,27,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.492 g/mol  logS: -4.35143  SlogP: 2.68557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677262  Sterimol/B1: 2.19387  Sterimol/B2: 3.39533  Sterimol/B3: 5.45724
  Sterimol/B4: 8.87494  Sterimol/L: 20.8774 
 
 Surface and Volume Properties
  Accessible surface: 721.448  Positive charged surface: 448.895  Negative charged surface: 272.553  Volume: 405.375
  Hydrophobic surface: 621.95  Hydrophilic surface: 99.498
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.