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PUBCHEM-ZINC04238666

 MMsINC code: MMs03106283
Type: Neutral
Formula: C23H22FN5O
SMILES:   Fc1ccc(cc1)CN1c2nc(ncc2N=C(CCc2ccccc2)C1=O)NCC
InChI:   InChI=1/C23H22FN5O/c1-2-25-23-26-14-20-21(28-23)29(15-17-8-11-18(24)12-9-17)22(30)19(27-20)13-10-16-6-4-3-5-7-16/h3-9,11-12,14H,2,10,13,15H2,1H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.461 g/mol  logS: -5.79916  SlogP: 4.56597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628061  Sterimol/B1: 2.39215  Sterimol/B2: 3.48104  Sterimol/B3: 4.30544
  Sterimol/B4: 10.2793  Sterimol/L: 18.8861 
 
 Surface and Volume Properties
  Accessible surface: 692.927  Positive charged surface: 453.033  Negative charged surface: 239.893  Volume: 384.25
  Hydrophobic surface: 583.335  Hydrophilic surface: 109.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.