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CHEMBLOCK-ZINC04572999

 MMsINC code: MMs00557434
Type: Ionized
Formula: C26H29N2O3+
SMILES:   O(C(=O)C1(CC[NH+](CC1)CC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1)CC
InChI:   InChI=1/C26H28N2O3/c1-2-31-25(30)26(21-11-4-3-5-12-21)15-17-28(18-16-26)19-24(29)27-23-14-8-10-20-9-6-7-13-22(20)23/h3-14H,2,15-19H2,1H3,(H,27,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.529 g/mol  logS: -6.2046  SlogP: 2.9581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827461  Sterimol/B1: 2.54359  Sterimol/B2: 2.69976  Sterimol/B3: 6.05599
  Sterimol/B4: 8.73713  Sterimol/L: 19.9827 
 
 Surface and Volume Properties
  Accessible surface: 729.987  Positive charged surface: 456.188  Negative charged surface: 263.022  Volume: 424
  Hydrophobic surface: 640.579  Hydrophilic surface: 89.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00557433
CHEMBLOCK-ZINC04572999