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ASINEX-ZINC04936766

 MMsINC code: MMs00405639
Type: Neutral
Formula: C18H26FN3O2
SMILES:   Fc1ccc(N2CC(CC2=O)C(=O)NCCCN(CC)CC)cc1
InChI:   InChI=1/C18H26FN3O2/c1-3-21(4-2)11-5-10-20-18(24)14-12-17(23)22(13-14)16-8-6-15(19)7-9-16/h6-9,14H,3-5,10-13H2,1-2H3,(H,20,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.423 g/mol  logS: -2.48985  SlogP: 2.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563037  Sterimol/B1: 2.32853  Sterimol/B2: 3.67905  Sterimol/B3: 4.45392
  Sterimol/B4: 7.1022  Sterimol/L: 18.9361 
 
 Surface and Volume Properties
  Accessible surface: 623.152  Positive charged surface: 423.812  Negative charged surface: 199.34  Volume: 332.625
  Hydrophobic surface: 507.761  Hydrophilic surface: 115.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00405640
ASINEX-ZINC04936766