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ENAMINE-ZINC05504632

 MMsINC code: MMs01617424
Type: Neutral
Formula: C15H20N2O2
SMILES:   OC(=O)c1ccc(cc1)\C=N\N1C(CCCC1C)C
InChI:   InChI=1/C15H20N2O2/c1-11-4-3-5-12(2)17(11)16-10-13-6-8-14(9-7-13)15(18)19/h6-12H,3-5H2,1-2H3,(H,18,19)/b16-10+/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.6366  SlogP: 2.9816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571496  Sterimol/B1: 2.34048  Sterimol/B2: 3.36737  Sterimol/B3: 3.82847
  Sterimol/B4: 6.66191  Sterimol/L: 15.3854 
 
 Surface and Volume Properties
  Accessible surface: 506.001  Positive charged surface: 335.775  Negative charged surface: 170.226  Volume: 265.125
  Hydrophobic surface: 355.054  Hydrophilic surface: 150.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01617425
ENAMINE-ZINC05504632