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OTAVA-ZINC05020265

 MMsINC code: MMs02587577
Type: Neutral
Formula: C25H25FN4O
SMILES:   Fc1ccccc1C(=O)Nc1n(c(C)c(C)c1-c1[nH]c2c(n1)cccc2)C1CCCC1
InChI:   InChI=1/C25H25FN4O/c1-15-16(2)30(17-9-3-4-10-17)24(29-25(31)18-11-5-6-12-19(18)26)22(15)23-27-20-13-7-8-14-21(20)28-23/h5-8,11-14,17H,3-4,9-10H2,1-2H3,(H,27,28)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.5 g/mol  logS: -6.83348  SlogP: 6.25024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880029  Sterimol/B1: 2.51988  Sterimol/B2: 3.36329  Sterimol/B3: 4.42348
  Sterimol/B4: 11.7634  Sterimol/L: 15.5919 
 
 Surface and Volume Properties
  Accessible surface: 667.308  Positive charged surface: 394.376  Negative charged surface: 272.931  Volume: 396.25
  Hydrophobic surface: 624.061  Hydrophilic surface: 43.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.