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ASINEX-ZINC05002530

 MMsINC code: MMs00431897
Type: Ionized
Formula: C28H35N2O+
SMILES:   OC1(CCCCCC1)c1cc2c3CCCC4[NH+](CCn(c34)c2cc1)Cc1ccccc1
InChI:   InChI=1/C28H34N2O/c31-28(15-6-1-2-7-16-28)22-13-14-25-24(19-22)23-11-8-12-26-27(23)30(25)18-17-29(26)20-21-9-4-3-5-10-21/h3-5,9-10,13-14,19,26,31H,1-2,6-8,11-12,15-18,20H2/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.601 g/mol  logS: -5.8303  SlogP: 5.59897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545304  Sterimol/B1: 2.23081  Sterimol/B2: 3.4634  Sterimol/B3: 4.65478
  Sterimol/B4: 8.14917  Sterimol/L: 20.3969 
 
 Surface and Volume Properties
  Accessible surface: 712.668  Positive charged surface: 524.905  Negative charged surface: 182.093  Volume: 439.25
  Hydrophobic surface: 673.75  Hydrophilic surface: 38.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00431896
ASINEX-ZINC05002530