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CHEMDIV-ZINC04935527

 MMsINC code: MMs00970672
Type: Neutral
Formula: C25H25FN4O
SMILES:   Fc1cc(ccc1)-c1nn2c(N=C(C)C(CCC(=O)Nc3cc(ccc3)CC)=C2C)c1
InChI:   InChI=1/C25H25FN4O/c1-4-18-7-5-10-21(13-18)28-25(31)12-11-22-16(2)27-24-15-23(29-30(24)17(22)3)19-8-6-9-20(26)14-19/h5-10,13-15H,4,11-12H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.5 g/mol  logS: -6.66592  SlogP: 6.00747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429727  Sterimol/B1: 2.15101  Sterimol/B2: 4.05395  Sterimol/B3: 6.10329
  Sterimol/B4: 6.53571  Sterimol/L: 22.9237 
 
 Surface and Volume Properties
  Accessible surface: 740.717  Positive charged surface: 417.749  Negative charged surface: 322.968  Volume: 405.625
  Hydrophobic surface: 639.367  Hydrophilic surface: 101.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.