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ENAMINE-ZINC06847229

 MMsINC code: MMs01704198
Type: Neutral
Formula: C16H19N3O
SMILES:   O=C(NCc1ccccc1CN(C)C)c1cccnc1
InChI:   InChI=1/C16H19N3O/c1-19(2)12-15-7-4-3-6-13(15)11-18-16(20)14-8-5-9-17-10-14/h3-10H,11-12H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -1.91222  SlogP: 2.606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164154  Sterimol/B1: 2.37191  Sterimol/B2: 2.69845  Sterimol/B3: 4.8781
  Sterimol/B4: 7.22434  Sterimol/L: 14.4189 
 
 Surface and Volume Properties
  Accessible surface: 500.479  Positive charged surface: 356.062  Negative charged surface: 144.417  Volume: 277.875
  Hydrophobic surface: 439.144  Hydrophilic surface: 61.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01704199
ENAMINE-ZINC06847229