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CHEMBRIDGE-ZINC04997113

 MMsINC code: MMs00824271
Type: Neutral
Formula: C28H29NO2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccc(cc1)\C=C\1/C(=O)C(CCC/1C)C(C)C
InChI:   InChI=1/C28H29NO2/c1-18(2)23-14-8-19(3)25(28(23)31)16-20-9-12-22(13-10-20)29-17-26-24-7-5-4-6-21(24)11-15-27(26)30/h4-7,9-13,15-19,23,30H,8,14H2,1-3H3/b25-16-,29-17+/t19-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=155.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.545 g/mol  logS: -8.02297  SlogP: 6.9506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0896996  Sterimol/B1: 2.07884  Sterimol/B2: 4.48331  Sterimol/B3: 5.11498
  Sterimol/B4: 8.58365  Sterimol/L: 18.6226 
 
 Surface and Volume Properties
  Accessible surface: 720.086  Positive charged surface: 455.256  Negative charged surface: 254.257  Volume: 421.125
  Hydrophobic surface: 606.777  Hydrophilic surface: 113.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.