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ENAMINE-ZINC03384327

 MMsINC code: MMs01409254
Type: Neutral
Formula: C16H20N2O
SMILES:   O=C(C(N(C)C)Cc1ccccc1)c1ccn(c1)C
InChI:   InChI=1/C16H20N2O/c1-17(2)15(11-13-7-5-4-6-8-13)16(19)14-9-10-18(3)12-14/h4-10,12,15H,11H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -1.75428  SlogP: 2.73987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157585  Sterimol/B1: 3.17409  Sterimol/B2: 3.9995  Sterimol/B3: 5.31958
  Sterimol/B4: 5.51582  Sterimol/L: 13.1372 
 
 Surface and Volume Properties
  Accessible surface: 499.548  Positive charged surface: 354.74  Negative charged surface: 144.808  Volume: 273.125
  Hydrophobic surface: 450.573  Hydrophilic surface: 48.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01409255
ENAMINE-ZINC03384327