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IBS-ZINC05267570

 MMsINC code: MMs01935807
Type: Neutral
Formula: C16H21N3O2
SMILES:   O(C)c1cc2[nH]c(cc2cc1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C16H21N3O2/c1-3-18-6-8-19(9-7-18)16(20)15-10-12-4-5-13(21-2)11-14(12)17-15/h4-5,10-11,17H,3,6-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -2.29216  SlogP: 1.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430475  Sterimol/B1: 2.03986  Sterimol/B2: 3.01333  Sterimol/B3: 3.51325
  Sterimol/B4: 7.60212  Sterimol/L: 16.2887 
 
 Surface and Volume Properties
  Accessible surface: 547.033  Positive charged surface: 397.578  Negative charged surface: 142.94  Volume: 283
  Hydrophobic surface: 462.377  Hydrophilic surface: 84.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01935808
IBS-ZINC05267570