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ASINEX-ZINC04887981

 MMsINC code: MMs00394718
Type: Neutral
Formula: C23H28FN3O
SMILES:   Fc1ccccc1NC(=O)NC1CC2N(C(C1)CCC2)Cc1ccc(cc1)C
InChI:   InChI=1/C23H28FN3O/c1-16-9-11-17(12-10-16)15-27-19-5-4-6-20(27)14-18(13-19)25-23(28)26-22-8-3-2-7-21(22)24/h2-3,7-12,18-20H,4-6,13-15H2,1H3,(H2,25,26,28)/t18-,19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.495 g/mol  logS: -5.16941  SlogP: 5.10772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631411  Sterimol/B1: 2.47865  Sterimol/B2: 3.12338  Sterimol/B3: 4.68913
  Sterimol/B4: 7.5977  Sterimol/L: 20.4751 
 
 Surface and Volume Properties
  Accessible surface: 661.62  Positive charged surface: 431.166  Negative charged surface: 230.454  Volume: 376.625
  Hydrophobic surface: 602.751  Hydrophilic surface: 58.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00394719
ASINEX-ZINC04887981