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ASINEX-ZINC04882864

 MMsINC code: MMs00393182
Type: Neutral
Formula: C21H30FN3O
SMILES:   Fc1ccc(cc1)CN1C2CC(NC(=O)NC3CCCCC3)CC1CC2
InChI:   InChI=1/C21H30FN3O/c22-16-8-6-15(7-9-16)14-25-19-10-11-20(25)13-18(12-19)24-21(26)23-17-4-2-1-3-5-17/h6-9,17-20H,1-5,10-14H2,(H2,23,24,26)/t18-,19+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.489 g/mol  logS: -4.141  SlogP: 4.2194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544163  Sterimol/B1: 3.11319  Sterimol/B2: 3.72532  Sterimol/B3: 4.10527
  Sterimol/B4: 5.90016  Sterimol/L: 19.5223 
 
 Surface and Volume Properties
  Accessible surface: 629.075  Positive charged surface: 437.372  Negative charged surface: 191.703  Volume: 356.625
  Hydrophobic surface: 586.77  Hydrophilic surface: 42.305
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00393183
ASINEX-ZINC04882864