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CHEMSTAR-ZINC04018086

 MMsINC code: MMs01088478
Type: Neutral
Formula: C19H21N3O2
SMILES:   O=C(\C=C(\NNC(=O)c1ccc(N(C)C)cc1)/C)c1ccccc1
InChI:   InChI=1/C19H21N3O2/c1-14(13-18(23)15-7-5-4-6-8-15)20-21-19(24)16-9-11-17(12-10-16)22(2)3/h4-13,20H,1-3H3,(H,21,24)/b14-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -3.83369  SlogP: 2.7737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00464952  Sterimol/B1: 2.14895  Sterimol/B2: 2.2235  Sterimol/B3: 3.02
  Sterimol/B4: 6.91718  Sterimol/L: 20.5542 
 
 Surface and Volume Properties
  Accessible surface: 619.041  Positive charged surface: 380.426  Negative charged surface: 238.616  Volume: 326.625
  Hydrophobic surface: 543.776  Hydrophilic surface: 75.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01088479
CHEMSTAR-ZINC04018086