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PUBCHEM-ZINC06159443

 MMsINC code: MMs03570565
Type: Ionized
Formula: C26H32N3O+
SMILES:   O(C)c1ccc2ncccc2c1-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCC[NH3+]
InChI:   InChI=1/C26H31N3O/c1-26(2,3)17-10-11-22-20(16-17)18(8-5-6-14-27)25(29-22)24-19-9-7-15-28-21(19)12-13-23(24)30-4/h7,9-13,15-16,29H,5-6,8,14,27H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.562 g/mol  logS: -6.834  SlogP: 5.25377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218875  Sterimol/B1: 3.96074  Sterimol/B2: 5.30327  Sterimol/B3: 5.65575
  Sterimol/B4: 9.18147  Sterimol/L: 16.4963 
 
 Surface and Volume Properties
  Accessible surface: 728.177  Positive charged surface: 556.283  Negative charged surface: 165.001  Volume: 425.375
  Hydrophobic surface: 563.57  Hydrophilic surface: 164.607
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03570564
PUBCHEM-ZINC06159443