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ENAMINE-ZINC03384324

 MMsINC code: MMs01409250
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5877 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: 0.0855267  Sterimol/B1: 2.92141  Sterimol/B2: 4.16126  Sterimol/B3: 4.36144
  Sterimol/B4: 5.55919  Sterimol/L: 14.8818 
 
 Surface and Volume Properties
  Accessible surface: 505.665  Positive charged surface: 345.964  Negative charged surface: 159.702  Volume: 274.5
  Hydrophobic surface: 451.934  Hydrophilic surface: 53.731
 
 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


MMs01409251
ENAMINE-ZINC03384324