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PUBCHEM-ZINC06179233

 MMsINC code: MMs03584228
Type: Neutral
Formula: C21H21N3O2
SMILES:   Oc1ccccc1C(=O)\C=N/N=C\C=C\1/N(c2c(cccc2)C/1(C)C)C
InChI:   InChI=1/C21H21N3O2/c1-21(2)16-9-5-6-10-17(16)24(3)20(21)12-13-22-23-14-19(26)15-8-4-7-11-18(15)25/h4-14,25H,1-3H3/b20-12-,22-13-,23-14-

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Potential Energy
Epot(MMFF94)=172.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -4.57493  SlogP: 3.943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198436  Sterimol/B1: 2.3095  Sterimol/B2: 2.42112  Sterimol/B3: 4.92523
  Sterimol/B4: 6.5763  Sterimol/L: 20.1369 
 
 Surface and Volume Properties
  Accessible surface: 627.04  Positive charged surface: 404.682  Negative charged surface: 222.358  Volume: 345.875
  Hydrophobic surface: 469.885  Hydrophilic surface: 157.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.