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CHEMBRIDGE-ZINC00707882

 MMsINC code: MMs00641378
Type: Neutral
Formula: C34H36N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2=C(N=C(C)C(C(OCCc3ccccc3)=O)C2c2ccc(
N(C)C)cc2)C1
InChI:   InChI=1/C34H36N2O4/c1-22-31(34(38)40-19-18-23-8-6-5-7-9-23)32(25-10-14-27(15-11-25)36(2)3)33-29(35-22)20-26(21-30(33)37)24-12-16-28(39-4)17-13-24/h5-17,26,31-32H,18-21H2,1-4H3/t26-,31+,32+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.672 g/mol  logS: -6.37752  SlogP: 6.12217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234932  Sterimol/B1: 2.11185  Sterimol/B2: 6.63576  Sterimol/B3: 7.14368
  Sterimol/B4: 10.6081  Sterimol/L: 19.1245 
 
 Surface and Volume Properties
  Accessible surface: 851.642  Positive charged surface: 596.062  Negative charged surface: 255.58  Volume: 535.25
  Hydrophobic surface: 793.874  Hydrophilic surface: 57.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00641379
CHEMBRIDGE-ZINC00707882