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ENAMINE-ZINC00210156

 MMsINC code: MMs01226857
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C(N1CCN(CC1)C\C=C\c1ccccc1)c1cccnc1
InChI:   InChI=1/C19H21N3O/c23-19(18-9-4-10-20-16-18)22-14-12-21(13-15-22)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -2.48733  SlogP: 2.5528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590967  Sterimol/B1: 3.09198  Sterimol/B2: 3.75324  Sterimol/B3: 4.23401
  Sterimol/B4: 4.32446  Sterimol/L: 19.117 
 
 Surface and Volume Properties
  Accessible surface: 584.125  Positive charged surface: 403.368  Negative charged surface: 180.757  Volume: 313.125
  Hydrophobic surface: 520.546  Hydrophilic surface: 63.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01226858
ENAMINE-ZINC00210156