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ASINEX-ZINC04886179

 MMsINC code: MMs00394260
Type: Neutral
Formula: C23H28FN3O
SMILES:   Fc1ccc(cc1)CN1C2CC(NC(=O)Nc3cc(cc(c3)C)C)CC1CC2
InChI:   InChI=1/C23H28FN3O/c1-15-9-16(2)11-19(10-15)25-23(28)26-20-12-21-7-8-22(13-20)27(21)14-17-3-5-18(24)6-4-17/h3-6,9-11,20-22H,7-8,12-14H2,1-2H3,(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)=172.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.495 g/mol  logS: -5.44156  SlogP: 5.02604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06515  Sterimol/B1: 2.48971  Sterimol/B2: 3.57932  Sterimol/B3: 5.34375
  Sterimol/B4: 6.85923  Sterimol/L: 19.6353 
 
 Surface and Volume Properties
  Accessible surface: 666.682  Positive charged surface: 419.345  Negative charged surface: 247.337  Volume: 374.75
  Hydrophobic surface: 623.58  Hydrophilic surface: 43.102
 
 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


MMs00394261
ASINEX-ZINC04886179