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CHEMDIV-ZINC03033743

 MMsINC code: MMs00905981
Type: Neutral
Formula: C23H27FN4O
SMILES:   Fc1ccccc1CC=1C(=Nc2n(ncc2C(=O)NC2CCCCC2C)C=1C)C
InChI:   InChI=1/C23H27FN4O/c1-14-8-4-7-11-21(14)27-23(29)19-13-25-28-16(3)18(15(2)26-22(19)28)12-17-9-5-6-10-20(17)24/h5-6,9-10,13-14,21H,4,7-8,11-12H2,1-3H3,(H,27,29)/t14-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=104.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.494 g/mol  logS: -5.16974  SlogP: 4.91037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960266  Sterimol/B1: 2.26015  Sterimol/B2: 3.40353  Sterimol/B3: 6.5242
  Sterimol/B4: 6.79995  Sterimol/L: 17.0451 
 
 Surface and Volume Properties
  Accessible surface: 651.144  Positive charged surface: 419.347  Negative charged surface: 231.797  Volume: 385.75
  Hydrophobic surface: 579.056  Hydrophilic surface: 72.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.