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PUBCHEM-ZINC05886355

 MMsINC code: MMs03429177
Type: Neutral
Formula: C19H20N2O
SMILES:   O=C1NC(C)=C(CC)C(Cc2cc3c(cc2)cccc3)=C1N
InChI:   InChI=1/C19H20N2O/c1-3-16-12(2)21-19(22)18(20)17(16)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10H,3,11,20H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.382 g/mol  logS: -5.00242  SlogP: 3.40887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150628  Sterimol/B1: 2.64087  Sterimol/B2: 2.65762  Sterimol/B3: 5.50032
  Sterimol/B4: 7.45486  Sterimol/L: 14.1664 
 
 Surface and Volume Properties
  Accessible surface: 525.192  Positive charged surface: 304.583  Negative charged surface: 209.564  Volume: 294.875
  Hydrophobic surface: 395.149  Hydrophilic surface: 130.043
 
 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: no related molecules available.