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COMGENEX-ZINC04720131

 MMsINC code: MMs01155345
Type: Neutral
Formula: C24H22FN3O2
SMILES:   Fc1ccccc1NC(=O)CC(c1ccccc1OC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H22FN3O2/c1-16-11-12-28-21(15-26-23(28)13-16)18(17-7-3-6-10-22(17)30-2)14-24(29)27-20-9-5-4-8-19(20)25/h3-13,15,18H,14H2,1-2H3,(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.457 g/mol  logS: -5.00024  SlogP: 5.0791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156551  Sterimol/B1: 2.77559  Sterimol/B2: 3.79935  Sterimol/B3: 6.06259
  Sterimol/B4: 7.11176  Sterimol/L: 18.3413 
 
 Surface and Volume Properties
  Accessible surface: 672.641  Positive charged surface: 416.442  Negative charged surface: 256.199  Volume: 387
  Hydrophobic surface: 625.733  Hydrophilic surface: 46.908
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.