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ASINEX-ZINC04883088

 MMsINC code: MMs00393239
Type: Ionized
Formula: C23H29FN3O+
SMILES:   Fc1ccc(cc1)C[NH+]1C2CC(NC(=O)Nc3ccc(cc3)C)CC1CCC2
InChI:   InChI=1/C23H28FN3O/c1-16-5-11-19(12-6-16)25-23(28)26-20-13-21-3-2-4-22(14-20)27(21)15-17-7-9-18(24)10-8-17/h5-12,20-22H,2-4,13-15H2,1H3,(H2,25,26,28)/p+1/t20-,21+,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.503 g/mol  logS: -5.14502  SlogP: 3.69062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583594  Sterimol/B1: 3.96369  Sterimol/B2: 4.09255  Sterimol/B3: 5.93158
  Sterimol/B4: 6.67492  Sterimol/L: 17.9088 
 
 Surface and Volume Properties
  Accessible surface: 666.342  Positive charged surface: 436.838  Negative charged surface: 229.504  Volume: 387.25
  Hydrophobic surface: 605.646  Hydrophilic surface: 60.696
 
 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:


MMs00393238
ASINEX-ZINC04883088