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PUBCHEM-ZINC03956076

 MMsINC code: MMs03085552
Type: Neutral
Formula: C20H23FN4O
SMILES:   Fc1cc(ccc1)C(=O)N1CCC2(CCCN(C2)c2ncccn2)CC1
InChI:   InChI=1/C20H23FN4O/c21-17-5-1-4-16(14-17)18(26)24-12-7-20(8-13-24)6-2-11-25(15-20)19-22-9-3-10-23-19/h1,3-5,9-10,14H,2,6-8,11-13,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.429 g/mol  logS: -4.002  SlogP: 3.1385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100664  Sterimol/B1: 2.7372  Sterimol/B2: 3.50524  Sterimol/B3: 5.43083
  Sterimol/B4: 6.93485  Sterimol/L: 16.8884 
 
 Surface and Volume Properties
  Accessible surface: 594.263  Positive charged surface: 414.324  Negative charged surface: 179.938  Volume: 335.625
  Hydrophobic surface: 537.448  Hydrophilic surface: 56.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.