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CHEMSTAR-ZINC04091890

 MMsINC code: MMs01102188
Type: Neutral
Formula: C29H31N3O3
SMILES:   O(CCn1cc(c2c1cccc2)\C=N\NC(OCC)=O)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C29H31N3O3/c1-4-34-28(33)31-30-20-22-21-32(27-13-9-8-12-26(22)27)18-19-35-25-16-14-24(15-17-25)29(2,3)23-10-6-5-7-11-23/h5-17,20-21H,4,18-19H2,1-3H3,(H,31,33)/b30-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.585 g/mol  logS: -7.34973  SlogP: 6.3926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630912  Sterimol/B1: 2.72685  Sterimol/B2: 5.3971  Sterimol/B3: 5.76622
  Sterimol/B4: 6.92815  Sterimol/L: 23.8399 
 
 Surface and Volume Properties
  Accessible surface: 829.063  Positive charged surface: 520.508  Negative charged surface: 302.88  Volume: 475.5
  Hydrophobic surface: 659.602  Hydrophilic surface: 169.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.