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CHEMDIV-ZINC06749958

 MMsINC code: MMs01012710
Type: Neutral
Formula: C24H25FN4O2
SMILES:   Fc1cc2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NC(CCc2ccccc2)C)cc1
InChI:   InChI=1/C24H25FN4O2/c1-3-22-27-28(15-23(30)26-16(2)9-10-17-7-5-4-6-8-17)24(31)21-14-18-13-19(25)11-12-20(18)29(21)22/h4-8,11-14,16H,3,9-10,15H2,1-2H3,(H,26,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.488 g/mol  logS: -5.53972  SlogP: 3.94527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429243  Sterimol/B1: 2.49735  Sterimol/B2: 3.72558  Sterimol/B3: 3.8477
  Sterimol/B4: 8.56239  Sterimol/L: 21.9203 
 
 Surface and Volume Properties
  Accessible surface: 722.652  Positive charged surface: 419.393  Negative charged surface: 298.245  Volume: 402.5
  Hydrophobic surface: 592.876  Hydrophilic surface: 129.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.