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NCID-ZINC01671708

 MMsINC code: MMs02307744
Type: Neutral
Formula: C16H25N3O2
SMILES:   O1CCN(CC1)CC(=O)Nc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C16H25N3O2/c1-3-19(4-2)15-7-5-14(6-8-15)17-16(20)13-18-9-11-21-12-10-18/h5-8H,3-4,9-13H2,1-2H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -2.35817  SlogP: 1.8035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416636  Sterimol/B1: 2.81736  Sterimol/B2: 2.82908  Sterimol/B3: 3.75177
  Sterimol/B4: 6.58089  Sterimol/L: 17.359 
 
 Surface and Volume Properties
  Accessible surface: 565.122  Positive charged surface: 445.09  Negative charged surface: 120.032  Volume: 303
  Hydrophobic surface: 453.269  Hydrophilic surface: 111.853
 
 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


MMs02307745
NCID-ZINC01671708