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COMGENEX-ZINC04755412

 MMsINC code: MMs01158163
Type: Neutral
Formula: C21H24FN3O
SMILES:   Fc1ccccc1C(CC(=O)NCCCC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C21H24FN3O/c1-3-4-10-23-21(26)13-17(16-7-5-6-8-18(16)22)19-14-24-20-12-15(2)9-11-25(19)20/h5-9,11-12,14,17H,3-4,10,13H2,1-2H3,(H,23,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=55.7371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.441 g/mol  logS: -4.1702  SlogP: 4.3481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811375  Sterimol/B1: 2.8004  Sterimol/B2: 3.88118  Sterimol/B3: 4.28488
  Sterimol/B4: 8.16025  Sterimol/L: 19.6184 
 
 Surface and Volume Properties
  Accessible surface: 645.297  Positive charged surface: 417.346  Negative charged surface: 227.951  Volume: 353.5
  Hydrophobic surface: 567.445  Hydrophilic surface: 77.852
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.