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IBS-ZINC01898690

 MMsINC code: MMs01780144
Type: Ionized
Formula: C28H36NO2+
SMILES:   O(C(C)C)c1ccc(cc1)C(CC[NH2+]Cc1ccc(OC(C)C)cc1)c1ccccc1
InChI:   InChI=1/C28H35NO2/c1-21(2)30-26-14-10-23(11-15-26)20-29-19-18-28(24-8-6-5-7-9-24)25-12-16-27(17-13-25)31-22(3)4/h5-17,21-22,28-29H,18-20H2,1-4H3/p+1/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.601 g/mol  logS: -6.18419  SlogP: 5.813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440513  Sterimol/B1: 3.96328  Sterimol/B2: 4.93153  Sterimol/B3: 5.69229
  Sterimol/B4: 7.7523  Sterimol/L: 22.8353 
 
 Surface and Volume Properties
  Accessible surface: 820.916  Positive charged surface: 558.185  Negative charged surface: 262.731  Volume: 460.5
  Hydrophobic surface: 705.623  Hydrophilic surface: 115.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01780143
IBS-ZINC01898690