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ASINEX-ZINC04882758

 MMsINC code: MMs00393160
Type: Ionized
Formula: C24H31FN3O+
SMILES:   Fc1ccc(cc1)C[NH+]1C2CC(NC(=O)Nc3ccc(cc3)C(C)C)CC1CC2
InChI:   InChI=1/C24H30FN3O/c1-16(2)18-5-9-20(10-6-18)26-24(29)27-21-13-22-11-12-23(14-21)28(22)15-17-3-7-19(25)8-4-17/h3-10,16,21-23H,11-15H2,1-2H3,(H2,26,27,29)/p+1/t21-,22-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.53 g/mol  logS: -5.97369  SlogP: 4.1155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542916  Sterimol/B1: 3.5683  Sterimol/B2: 4.06403  Sterimol/B3: 4.81508
  Sterimol/B4: 6.47823  Sterimol/L: 20.378 
 
 Surface and Volume Properties
  Accessible surface: 709.529  Positive charged surface: 474.436  Negative charged surface: 235.094  Volume: 405.625
  Hydrophobic surface: 606.209  Hydrophilic surface: 103.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00393159
ASINEX-ZINC04882758