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PUBCHEM-ZINC06064694

 MMsINC code: MMs03519156
Type: Neutral
Formula: C26H26N3O2+
SMILES:   O(CC[n+]1c2c([nH]c1C1CC(=O)N(C1)c1ccc(cc1)C)cccc2)c1ccccc1
InChI:   InChI=1/C26H25N3O2/c1-19-11-13-21(14-12-19)29-18-20(17-25(29)30)26-27-23-9-5-6-10-24(23)28(26)15-16-31-22-7-3-2-4-8-22/h2-14,20H,15-18H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.513 g/mol  logS: -5.65545  SlogP: 4.62972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115714  Sterimol/B1: 3.07843  Sterimol/B2: 5.60295  Sterimol/B3: 5.77457
  Sterimol/B4: 9.05006  Sterimol/L: 17.1265 
 
 Surface and Volume Properties
  Accessible surface: 722.349  Positive charged surface: 435.173  Negative charged surface: 287.176  Volume: 411.125
  Hydrophobic surface: 643.178  Hydrophilic surface: 79.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.