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ENAMINE-ZINC03405058

 MMsINC code: MMs01422180
Type: Neutral
Formula: C17H23N3O2
SMILES:   O=C(N1CCN(CC1)CC(=O)Nc1cc2CCCc2cc1)C
InChI:   InChI=1/C17H23N3O2/c1-13(21)20-9-7-19(8-10-20)12-17(22)18-16-6-5-14-3-2-4-15(14)11-16/h5-6,11H,2-4,7-10,12H2,1H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -3.06866  SlogP: 1.27784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657991  Sterimol/B1: 2.36285  Sterimol/B2: 2.44049  Sterimol/B3: 5.07906
  Sterimol/B4: 6.04506  Sterimol/L: 17.1448 
 
 Surface and Volume Properties
  Accessible surface: 567.207  Positive charged surface: 424.293  Negative charged surface: 142.914  Volume: 302.5
  Hydrophobic surface: 489.344  Hydrophilic surface: 77.863
 
 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


MMs01422181
ENAMINE-ZINC03405058