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FDA-ZINC03593750

 MMsINC code: MMs01725848
Type: Neutral
Formula: C17H24N2O2
SMILES:   O=C1NC(=O)CCC1(CCN(CC)CC)c1ccccc1
InChI:   InChI=1/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.71552  SlogP: 2.0929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261006  Sterimol/B1: 2.3335  Sterimol/B2: 5.11279  Sterimol/B3: 5.83096
  Sterimol/B4: 7.0891  Sterimol/L: 12.3156 
 
 Surface and Volume Properties
  Accessible surface: 524.909  Positive charged surface: 336.017  Negative charged surface: 188.892  Volume: 295.125
  Hydrophobic surface: 383.482  Hydrophilic surface: 141.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01725849
FDA-ZINC03593750