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PHARMEK-ZINC01868942

 MMsINC code: MMs02623487
Type: Neutral
Formula: C23H24FN5O2
SMILES:   Fc1ccc(cc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCCCc1ccccc1
InChI:   InChI=1/C23H24FN5O2/c1-27-19-20(26-22(27)25-14-6-9-16-7-4-3-5-8-16)28(2)23(31)29(21(19)30)15-17-10-12-18(24)13-11-17/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.476 g/mol  logS: -5.18055  SlogP: 4.44167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562055  Sterimol/B1: 2.25503  Sterimol/B2: 2.36971  Sterimol/B3: 6.11799
  Sterimol/B4: 7.90069  Sterimol/L: 21.0115 
 
 Surface and Volume Properties
  Accessible surface: 714.029  Positive charged surface: 484.126  Negative charged surface: 229.903  Volume: 400.5
  Hydrophobic surface: 616.488  Hydrophilic surface: 97.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.