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PUBCHEM-ZINC01995985

 MMsINC code: MMs02839169
Type: Neutral
Formula: C17H26N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)C(CNC1CCC(CC1)C)C
InChI:   InChI=1/C17H26N2O2/c1-12-3-9-16(10-4-12)19-11-13(2)21-17(20)14-5-7-15(18)8-6-14/h5-8,12-13,16,19H,3-4,9-11,18H2,1-2H3/t12-,13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.568  SlogP: 2.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052252  Sterimol/B1: 2.87905  Sterimol/B2: 3.37929  Sterimol/B3: 3.47167
  Sterimol/B4: 7.47556  Sterimol/L: 17.4789 
 
 Surface and Volume Properties
  Accessible surface: 587.383  Positive charged surface: 422.851  Negative charged surface: 164.532  Volume: 306.125
  Hydrophobic surface: 445.909  Hydrophilic surface: 141.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02839170
PUBCHEM-ZINC01995985