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CHEMBRIDGE-ZINC01060287

 MMsINC code: MMs00655850
Type: Neutral
Formula: C24H30FN3O2
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)C(NC(=O)c1ccc(cc1)CC)C(C)C
InChI:   InChI=1/C24H30FN3O2/c1-4-18-9-11-19(12-10-18)23(29)26-22(17(2)3)24(30)28-15-13-27(14-16-28)21-8-6-5-7-20(21)25/h5-12,17,22H,4,13-16H2,1-3H3,(H,26,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.521 g/mol  logS: -5.48305  SlogP: 3.49127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441765  Sterimol/B1: 2.75376  Sterimol/B2: 4.16073  Sterimol/B3: 4.40119
  Sterimol/B4: 5.43188  Sterimol/L: 22.4526 
 
 Surface and Volume Properties
  Accessible surface: 703.609  Positive charged surface: 447.233  Negative charged surface: 256.376  Volume: 407.125
  Hydrophobic surface: 593.325  Hydrophilic surface: 110.284
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.