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CHEMDIV-ZINC06796747

 MMsINC code: MMs01025465
Type: Neutral
Formula: C24H22FN3O3
SMILES:   Fc1ccc(cc1)CNC(=O)CCCN1c2ncccc2OC(c2ccccc2)C1=O
InChI:   InChI=1/C24H22FN3O3/c25-19-12-10-17(11-13-19)16-27-21(29)9-5-15-28-23-20(8-4-14-26-23)31-22(24(28)30)18-6-2-1-3-7-18/h1-4,6-8,10-14,22H,5,9,15-16H2,(H,27,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.456 g/mol  logS: -4.82036  SlogP: 4.1459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409941  Sterimol/B1: 2.19249  Sterimol/B2: 3.48441  Sterimol/B3: 5.12077
  Sterimol/B4: 7.67474  Sterimol/L: 21.0322 
 
 Surface and Volume Properties
  Accessible surface: 711.1  Positive charged surface: 428.325  Negative charged surface: 282.775  Volume: 392
  Hydrophobic surface: 611.128  Hydrophilic surface: 99.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.