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CHEMDIV-ZINC04900982

 MMsINC code: MMs00962075
Type: Neutral
Formula: C24H23FN4O2
SMILES:   Fc1ccc(cc1)CNC(=O)CCc1nc2cccnc2n1Cc1ccc(OC)cc1
InChI:   InChI=1/C24H23FN4O2/c1-31-20-10-6-18(7-11-20)16-29-22(28-21-3-2-14-26-24(21)29)12-13-23(30)27-15-17-4-8-19(25)9-5-17/h2-11,14H,12-13,15-16H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.472 g/mol  logS: -5.48001  SlogP: 4.40907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671789  Sterimol/B1: 2.19295  Sterimol/B2: 2.86742  Sterimol/B3: 4.95433
  Sterimol/B4: 12.0376  Sterimol/L: 18.6172 
 
 Surface and Volume Properties
  Accessible surface: 721.251  Positive charged surface: 467.998  Negative charged surface: 253.253  Volume: 400.625
  Hydrophobic surface: 624.071  Hydrophilic surface: 97.18
 
 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.