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CHEMDIV-ZINC04035535

 MMsINC code: MMs00923773
Type: Neutral
Formula: C25H24FN5O2
SMILES:   Fc1ccccc1N1CCN(CC1)CCNC(=O)C=1C=2N(C=CC=1)C(=O)c1c(N=2)cccc1
InChI:   InChI=1/C25H24FN5O2/c26-20-8-2-4-10-22(20)30-16-14-29(15-17-30)13-11-27-24(32)19-7-5-12-31-23(19)28-21-9-3-1-6-18(21)25(31)33/h1-10,12H,11,13-17H2,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.484 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: 0.0204358  Sterimol/B1: 3.18791  Sterimol/B2: 3.29966  Sterimol/B3: 3.65774
  Sterimol/B4: 8.88538  Sterimol/L: 22.0447 
 
 Surface and Volume Properties
  Accessible surface: 731.152  Positive charged surface: 457.654  Negative charged surface: 273.498  Volume: 414.625
  Hydrophobic surface: 634.678  Hydrophilic surface: 96.474
 
 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


MMs00923774
CHEMDIV-ZINC04035535