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CHEMBRIDGE-ZINC04292042

 MMsINC code: MMs00767617
Type: Neutral
Formula: C19H20N2O2
SMILES:   Oc1ccccc1C1N(N=C(C1)c1ccc(cc1)C)C(=O)CC
InChI:   InChI=1/C19H20N2O2/c1-3-19(23)21-17(15-6-4-5-7-18(15)22)12-16(20-21)14-10-8-13(2)9-11-14/h4-11,17,22H,3,12H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.08282  SlogP: 3.88382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982906  Sterimol/B1: 2.49678  Sterimol/B2: 3.6542  Sterimol/B3: 4.63806
  Sterimol/B4: 9.40998  Sterimol/L: 14.8155 
 
 Surface and Volume Properties
  Accessible surface: 577.497  Positive charged surface: 362.435  Negative charged surface: 215.062  Volume: 311.625
  Hydrophobic surface: 481.553  Hydrophilic surface: 95.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.