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PUBCHEM-ZINC03956062

 MMsINC code: MMs03085537
Type: Neutral
Formula: C20H23FN4O
SMILES:   Fc1cc(ccc1)C(=O)N1CCC2(CCN(CC2)c2ncccn2)CC1
InChI:   InChI=1/C20H23FN4O/c21-17-4-1-3-16(15-17)18(26)24-11-5-20(6-12-24)7-13-25(14-8-20)19-22-9-2-10-23-19/h1-4,9-10,15H,5-8,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.629 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: 0.0737521  Sterimol/B1: 2.54113  Sterimol/B2: 3.93571  Sterimol/B3: 4.12941
  Sterimol/B4: 5.25718  Sterimol/L: 18.7455 
 
 Surface and Volume Properties
  Accessible surface: 588.714  Positive charged surface: 413.123  Negative charged surface: 175.591  Volume: 337.125
  Hydrophobic surface: 524.078  Hydrophilic surface: 64.636
 
 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.