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CHEMDIV-ZINC04563164

 MMsINC code: MMs00937207
Type: Neutral
Formula: C23H26FN3O
SMILES:   Fc1ccccc1C(=O)Nc1cc2c(N=C(N3CCC(CC3)C)CC2C)cc1
InChI:   InChI=1/C23H26FN3O/c1-15-9-11-27(12-10-15)22-13-16(2)19-14-17(7-8-21(19)26-22)25-23(28)18-5-3-4-6-20(18)24/h3-8,14-16H,9-13H2,1-2H3,(H,25,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.479 g/mol  logS: -5.6911  SlogP: 5.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306758  Sterimol/B1: 2.53037  Sterimol/B2: 2.8406  Sterimol/B3: 4.40676
  Sterimol/B4: 6.88716  Sterimol/L: 21.1362 
 
 Surface and Volume Properties
  Accessible surface: 654.863  Positive charged surface: 439.714  Negative charged surface: 215.149  Volume: 373.25
  Hydrophobic surface: 564.234  Hydrophilic surface: 90.629
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.