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CHEMDIV-ZINC04767659

 MMsINC code: MMs00952949
Type: Neutral
Formula: C25H24FN5O2
SMILES:   Fc1ccccc1N1CCN(CC1)CCNC(=O)C=1C=CC=2N(C=1)C(=O)c1c(N=2)cccc1
InChI:   InChI=1/C25H24FN5O2/c26-20-6-2-4-8-22(20)30-15-13-29(14-16-30)12-11-27-24(32)18-9-10-23-28-21-7-3-1-5-19(21)25(33)31(23)17-18/h1-10,17H,11-16H2,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.498 g/mol  logS: -5.25831  SlogP: 2.7036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156617  Sterimol/B1: 3.1132  Sterimol/B2: 3.35914  Sterimol/B3: 3.55416
  Sterimol/B4: 5.54921  Sterimol/L: 25.0359 
 
 Surface and Volume Properties
  Accessible surface: 736.401  Positive charged surface: 448.193  Negative charged surface: 288.208  Volume: 415
  Hydrophobic surface: 625.197  Hydrophilic surface: 111.204
 
 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


MMs00952950
CHEMDIV-ZINC04767659