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COMGENEX-ZINC04755475

 MMsINC code: MMs01158168
Type: Neutral
Formula: C25H22FN3O
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCc2c(C1)cccc2)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C25H22FN3O/c26-21-9-5-8-19(14-21)22(23-16-27-24-10-3-4-12-29(23)24)15-25(30)28-13-11-18-6-1-2-7-20(18)17-28/h1-10,12,14,16,22H,11,13,15,17H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.469 g/mol  logS: -4.64138  SlogP: 4.89297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130836  Sterimol/B1: 3.66167  Sterimol/B2: 4.10123  Sterimol/B3: 5.49258
  Sterimol/B4: 7.11341  Sterimol/L: 17.8584 
 
 Surface and Volume Properties
  Accessible surface: 659.894  Positive charged surface: 384.749  Negative charged surface: 275.145  Volume: 383.625
  Hydrophobic surface: 619.988  Hydrophilic surface: 39.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.