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IFLAB-ZINC02457341

 MMsINC code: MMs01990451
Type: Neutral
Formula: C14H18N2O3
SMILES:   OC(=O)C(=O)N1CCN(CC1)c1cc(C)c(cc1)C
InChI:   InChI=1/C14H18N2O3/c1-10-3-4-12(9-11(10)2)15-5-7-16(8-6-15)13(17)14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -2.47139  SlogP: 1.03664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528473  Sterimol/B1: 2.53345  Sterimol/B2: 3.44847  Sterimol/B3: 4.22937
  Sterimol/B4: 4.56414  Sterimol/L: 15.1839 
 
 Surface and Volume Properties
  Accessible surface: 487.849  Positive charged surface: 323.683  Negative charged surface: 164.165  Volume: 250.25
  Hydrophobic surface: 345.639  Hydrophilic surface: 142.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01990452
IFLAB-ZINC02457341