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ANALYTICONDISCOVERY-ZINC04278010

 MMsINC code: MMs00035520
Type: Neutral
Formula: C25H20FN3O3
SMILES:   Fc1ccc(N2C(=O)C3N(CCC3NC2=O)C(=O)c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C25H20FN3O3/c26-19-10-12-20(13-11-19)29-24(31)22-21(27-25(29)32)14-15-28(22)23(30)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13,21-22H,14-15H2,(H,27,32)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.451 g/mol  logS: -6.7648  SlogP: 3.8322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782163  Sterimol/B1: 3.58408  Sterimol/B2: 4.47903  Sterimol/B3: 5.21665
  Sterimol/B4: 5.57005  Sterimol/L: 19.736 
 
 Surface and Volume Properties
  Accessible surface: 674.858  Positive charged surface: 350.83  Negative charged surface: 312.957  Volume: 388.375
  Hydrophobic surface: 559.918  Hydrophilic surface: 114.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.