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CHEMBRIDGE-ZINC02180677

 MMsINC code: MMs00703633
Type: Neutral
Formula: C16H21N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C16H21N3O2/c20-16(15-12-13-4-1-2-5-14(13)18-15)17-6-3-7-19-8-10-21-11-9-19/h1-2,4-5,12,18H,3,6-11H2,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -2.36497  SlogP: 1.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199286  Sterimol/B1: 3.08588  Sterimol/B2: 3.29181  Sterimol/B3: 3.73728
  Sterimol/B4: 5.02267  Sterimol/L: 19.0152 
 
 Surface and Volume Properties
  Accessible surface: 563.796  Positive charged surface: 400.783  Negative charged surface: 157.449  Volume: 287.625
  Hydrophobic surface: 478.625  Hydrophilic surface: 85.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00703634
CHEMBRIDGE-ZINC02180677