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PUBCHEM-ZINC05554760

 MMsINC code: MMs03305583
Type: Ionized
Formula: C26H39N2O2+
SMILES:   O(C(CN1CC[NH+](CC1)CCC(O)c1ccc(cc1)CCCC)c1ccccc1)C
InChI:   InChI=1/C26H38N2O2/c1-3-4-8-22-11-13-23(14-12-22)25(29)15-16-27-17-19-28(20-18-27)21-26(30-2)24-9-6-5-7-10-24/h5-7,9-14,25-26,29H,3-4,8,15-21H2,1-2H3/p+1/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.61 g/mol  logS: -5.20802  SlogP: 3.23187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522623  Sterimol/B1: 4.45081  Sterimol/B2: 4.76433  Sterimol/B3: 4.78419
  Sterimol/B4: 5.50866  Sterimol/L: 24.2868 
 
 Surface and Volume Properties
  Accessible surface: 803.892  Positive charged surface: 614.472  Negative charged surface: 189.42  Volume: 456.125
  Hydrophobic surface: 718.92  Hydrophilic surface: 84.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03305582
PUBCHEM-ZINC05554760