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CHEMDIV-ZINC06921466

 MMsINC code: MMs01063580
Type: Neutral
Formula: C20H23FN4O
SMILES:   Fc1ccc(cc1)CC=1C(=Nc2n(ncc2C(=O)NC(CC)C)C=1C)C
InChI:   InChI=1/C20H23FN4O/c1-5-12(2)23-20(26)18-11-22-25-14(4)17(13(3)24-19(18)25)10-15-6-8-16(21)9-7-15/h6-9,11-12H,5,10H2,1-4H3,(H,23,26)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=91.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.429 g/mol  logS: -4.35302  SlogP: 4.13017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110103  Sterimol/B1: 2.69623  Sterimol/B2: 4.75868  Sterimol/B3: 4.83826
  Sterimol/B4: 5.93848  Sterimol/L: 16.6046 
 
 Surface and Volume Properties
  Accessible surface: 610.507  Positive charged surface: 364.825  Negative charged surface: 245.681  Volume: 343.125
  Hydrophobic surface: 511.136  Hydrophilic surface: 99.371
 
 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.