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CHEMSTAR-ZINC04045721

 MMsINC code: MMs01089486
Type: Tautomer
Formula: C29H34N2O4
SMILES:   O(CCOC(=O)C1C(C2C(N=C1C)=CCCC2=O)c1ccc(N(CC)CC)cc1)c1ccccc1
InChI:   InChI=1/C29H34N2O4/c1-4-31(5-2)22-16-14-21(15-17-22)27-26(20(3)30-24-12-9-13-25(32)28(24)27)29(33)35-19-18-34-23-10-7-6-8-11-23/h6-8,10-12,14-17,26-28H,4-5,9,13,18-19H2,1-3H3/t26-,27+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.601 g/mol  logS: -5.03987  SlogP: 5.1923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11173  Sterimol/B1: 2.44425  Sterimol/B2: 3.94192  Sterimol/B3: 6.73177
  Sterimol/B4: 7.46128  Sterimol/L: 20.2766 
 
 Surface and Volume Properties
  Accessible surface: 785.136  Positive charged surface: 525.472  Negative charged surface: 259.664  Volume: 473.125
  Hydrophobic surface: 645.773  Hydrophilic surface: 139.363
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01089483
CHEMSTAR-ZINC04045721