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TOSLAB-ZINC04914971

 MMsINC code: MMs03949412
Type: Neutral
Formula: C23H26FN5O2
SMILES:   Fc1ccccc1N1CCN(CC1)C=1NC(CC(=O)N=1)C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C23H26FN5O2/c1-2-16-7-9-17(10-8-16)25-22(31)19-15-21(30)27-23(26-19)29-13-11-28(12-14-29)20-6-4-3-5-18(20)24/h3-10,19H,2,11-15H2,1H3,(H,25,31)(H,26,27,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.492 g/mol  logS: -5.16232  SlogP: 2.39327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652056  Sterimol/B1: 3.00788  Sterimol/B2: 3.12263  Sterimol/B3: 4.84412
  Sterimol/B4: 10.3435  Sterimol/L: 17.2473 
 
 Surface and Volume Properties
  Accessible surface: 707.863  Positive charged surface: 460.139  Negative charged surface: 247.724  Volume: 402.75
  Hydrophobic surface: 559.691  Hydrophilic surface: 148.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.