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COMGENEX-ZINC04172658

 MMsINC code: MMs01130069
Type: Neutral
Formula: C24H22FN3O2
SMILES:   Fc1ccc(NC(=O)CC(c2cc(OC)ccc2)c2n3c(nc2)C(=CC=C3)C)cc1
InChI:   InChI=1/C24H22FN3O2/c1-16-5-4-12-28-22(15-26-24(16)28)21(17-6-3-7-20(13-17)30-2)14-23(29)27-19-10-8-18(25)9-11-19/h3-13,15,21H,14H2,1-2H3,(H,27,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.457 g/mol  logS: -4.68679  SlogP: 5.0791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140191  Sterimol/B1: 2.46675  Sterimol/B2: 3.03229  Sterimol/B3: 5.63407
  Sterimol/B4: 9.64695  Sterimol/L: 18.086 
 
 Surface and Volume Properties
  Accessible surface: 682.607  Positive charged surface: 421.256  Negative charged surface: 261.351  Volume: 384.375
  Hydrophobic surface: 628.979  Hydrophilic surface: 53.628
 
 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.