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ASINEX-ZINC04883088

 MMsINC code: MMs00393238
Type: Neutral
Formula: C23H28FN3O
SMILES:   Fc1ccc(cc1)CN1C2CC(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)/t20-,21+,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.495 g/mol  logS: -5.16941  SlogP: 5.10772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747839  Sterimol/B1: 3.91515  Sterimol/B2: 4.08851  Sterimol/B3: 5.2056
  Sterimol/B4: 6.96476  Sterimol/L: 17.4852 
 
 Surface and Volume Properties
  Accessible surface: 665.462  Positive charged surface: 429.365  Negative charged surface: 236.097  Volume: 377.25
  Hydrophobic surface: 605.936  Hydrophilic surface: 59.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00393239
ASINEX-ZINC04883088