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CHEMDIV-ZINC03013622

 MMsINC code: MMs00902061
Type: Neutral
Formula: C24H18FN3O3
SMILES:   Fc1ccc(cc1)CNC1CC(=O)N(C1=O)c1ccc(cc1)-c1oc2c(n1)cccc2
InChI:   InChI=1/C24H18FN3O3/c25-17-9-5-15(6-10-17)14-26-20-13-22(29)28(24(20)30)18-11-7-16(8-12-18)23-27-19-3-1-2-4-21(19)31-23/h1-12,20,26H,13-14H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.424 g/mol  logS: -7.04454  SlogP: 4.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181016  Sterimol/B1: 3.32795  Sterimol/B2: 3.51969  Sterimol/B3: 3.56872
  Sterimol/B4: 7.28739  Sterimol/L: 22.0405 
 
 Surface and Volume Properties
  Accessible surface: 693.776  Positive charged surface: 377.929  Negative charged surface: 315.847  Volume: 379.125
  Hydrophobic surface: 571.715  Hydrophilic surface: 122.061
 
 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.