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IBS-ZINC05157843

 MMsINC code: MMs01925659
Type: Neutral
Formula: C17H23N3O2
SMILES:   O(C)c1cc2[nH]cc(c2cc1)C(=O)CN1CCN(CC1)CC
InChI:   InChI=1/C17H23N3O2/c1-3-19-6-8-20(9-7-19)12-17(21)15-11-18-16-10-13(22-2)4-5-14(15)16/h4-5,10-11,18H,3,6-9,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.3019  SlogP: 1.9967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291931  Sterimol/B1: 2.36051  Sterimol/B2: 2.40194  Sterimol/B3: 4.32969
  Sterimol/B4: 6.59123  Sterimol/L: 18.378 
 
 Surface and Volume Properties
  Accessible surface: 567.901  Positive charged surface: 432.714  Negative charged surface: 129.731  Volume: 304.375
  Hydrophobic surface: 465.287  Hydrophilic surface: 102.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01925660
IBS-ZINC05157843