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ASINEX-ZINC04883064

 MMsINC code: MMs00393232
Type: Neutral
Formula: C23H28FN3O2
SMILES:   Fc1ccc(cc1)CN1C2CC(NC(=O)Nc3cc(OC)ccc3)CC1CCC2
InChI:   InChI=1/C23H28FN3O2/c1-29-22-7-2-4-18(14-22)25-23(28)26-19-12-20-5-3-6-21(13-19)27(20)15-16-8-10-17(24)11-9-16/h2,4,7-11,14,19-21H,3,5-6,12-13,15H2,1H3,(H2,25,26,28)/t19-,20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.494 g/mol  logS: -4.74587  SlogP: 4.8079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880046  Sterimol/B1: 2.36352  Sterimol/B2: 4.678  Sterimol/B3: 5.61539
  Sterimol/B4: 6.00964  Sterimol/L: 19.2558 
 
 Surface and Volume Properties
  Accessible surface: 675.305  Positive charged surface: 464.871  Negative charged surface: 210.434  Volume: 382.875
  Hydrophobic surface: 602.296  Hydrophilic surface: 73.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00393233
ASINEX-ZINC04883064