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CHEMBRIDGE-ZINC00136428

 MMsINC code: MMs00590714
Type: Neutral
Formula: C17H19N3O
SMILES:   Oc1cc(ccc1)\C=N\N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C17H19N3O/c21-17-8-4-5-15(13-17)14-18-20-11-9-19(10-12-20)16-6-2-1-3-7-16/h1-8,13-14,21H,9-12H2/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -2.76727  SlogP: 2.5483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352615  Sterimol/B1: 2.15815  Sterimol/B2: 3.40216  Sterimol/B3: 4.58912
  Sterimol/B4: 4.84107  Sterimol/L: 17.7269 
 
 Surface and Volume Properties
  Accessible surface: 552.841  Positive charged surface: 367.081  Negative charged surface: 185.76  Volume: 284.875
  Hydrophobic surface: 467.813  Hydrophilic surface: 85.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00590715
CHEMBRIDGE-ZINC00136428