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ENAMINE-ZINC06787948

 MMsINC code: MMs01697837
Type: Neutral
Formula: C14H20N2O2
SMILES:   O=C(C)c1ccc(NC(=O)C(NCCC)C)cc1
InChI:   InChI=1/C14H20N2O2/c1-4-9-15-10(2)14(18)16-13-7-5-12(6-8-13)11(3)17/h5-8,10,15H,4,9H2,1-3H3,(H,16,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.52237  SlogP: 2.2158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205018  Sterimol/B1: 2.5328  Sterimol/B2: 2.53867  Sterimol/B3: 3.22743
  Sterimol/B4: 5.74533  Sterimol/L: 17.1842 
 
 Surface and Volume Properties
  Accessible surface: 528.68  Positive charged surface: 339.672  Negative charged surface: 189.008  Volume: 256.625
  Hydrophobic surface: 393.864  Hydrophilic surface: 134.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01697838
ENAMINE-ZINC06787948