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PUBCHEM-ZINC01997247

 MMsINC code: MMs02839976
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(C(=O)c1ccc(NC(=O)C(N(CC)CC)C)cc1)CC
InChI:   InChI=1/C16H24N2O3/c1-5-18(6-2)12(4)15(19)17-14-10-8-13(9-11-14)16(20)21-7-3/h8-12H,5-7H2,1-4H3,(H,17,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -3.17543  SlogP: 2.5321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031634  Sterimol/B1: 2.22362  Sterimol/B2: 2.86491  Sterimol/B3: 3.83899
  Sterimol/B4: 7.71655  Sterimol/L: 18.1518 
 
 Surface and Volume Properties
  Accessible surface: 579.255  Positive charged surface: 394.695  Negative charged surface: 184.561  Volume: 302.5
  Hydrophobic surface: 426.274  Hydrophilic surface: 152.981
 
 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


MMs02839977
PUBCHEM-ZINC01997247