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IBS-ZINC02087797

 MMsINC code: MMs01782001
Type: Ionized
Formula: C26H38NO2+
SMILES:   O(C(C)C)c1ccc(cc1)C(CC[NH2+]Cc1ccc(OC)cc1)C1CCCCC1
InChI:   InChI=1/C26H37NO2/c1-20(2)29-25-15-11-23(12-16-25)26(22-7-5-4-6-8-22)17-18-27-19-21-9-13-24(28-3)14-10-21/h9-16,20,22,26-27H,4-8,17-19H2,1-3H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.595 g/mol  logS: -6.87659  SlogP: 5.5664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696511  Sterimol/B1: 2.12735  Sterimol/B2: 3.92598  Sterimol/B3: 4.15502
  Sterimol/B4: 13.0823  Sterimol/L: 19.8132 
 
 Surface and Volume Properties
  Accessible surface: 788.358  Positive charged surface: 603.961  Negative charged surface: 184.397  Volume: 443.75
  Hydrophobic surface: 706.554  Hydrophilic surface: 81.804
 
 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:


MMs01782000
IBS-ZINC02087797