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MAYBRIDGE-ZINC01035941

 MMsINC code: MMs02151511
Type: Neutral
Formula: C25H30FN3O
SMILES:   Fc1ccc(cc1)Cn1nc(cc1C(=O)Nc1ccc(cc1)C(CC)C)C(C)(C)C
InChI:   InChI=1/C25H30FN3O/c1-6-17(2)19-9-13-21(14-10-19)27-24(30)22-15-23(25(3,4)5)28-29(22)16-18-7-11-20(26)12-8-18/h7-15,17H,6,16H2,1-5H3,(H,27,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.533 g/mol  logS: -6.839  SlogP: 6.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051738  Sterimol/B1: 2.82862  Sterimol/B2: 5.02779  Sterimol/B3: 5.68981
  Sterimol/B4: 7.14979  Sterimol/L: 18.7162 
 
 Surface and Volume Properties
  Accessible surface: 728.784  Positive charged surface: 452.279  Negative charged surface: 276.504  Volume: 416.875
  Hydrophobic surface: 590.886  Hydrophilic surface: 137.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.