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COMGENEX-ZINC04720548

 MMsINC code: MMs01155642
Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1ccccc1CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C23H23FN4O2/c1-2-15-7-4-6-10-19(15)26-23(30)28-12-11-20-17(14-28)22(29)27-21(25-20)13-16-8-3-5-9-18(16)24/h3-10H,2,11-14H2,1H3,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -5.53745  SlogP: 3.65074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886921  Sterimol/B1: 2.51058  Sterimol/B2: 3.40346  Sterimol/B3: 5.86194
  Sterimol/B4: 6.84436  Sterimol/L: 18.1467 
 
 Surface and Volume Properties
  Accessible surface: 668.28  Positive charged surface: 422.035  Negative charged surface: 246.246  Volume: 380.25
  Hydrophobic surface: 545.822  Hydrophilic surface: 122.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.