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CHEMBLOCK-ZINC04721493

 MMsINC code: MMs00573341
Type: Ionized
Formula: C24H38N3O+
SMILES:   O=C(NC1(CCCCC1)C[NH+]1CCCC1)NC(C)(C)c1cc(ccc1)C(C)=C
InChI:   InChI=1/C24H37N3O/c1-19(2)20-11-10-12-21(17-20)23(3,4)25-22(28)26-24(13-6-5-7-14-24)18-27-15-8-9-16-27/h10-12,17H,1,5-9,13-16,18H2,2-4H3,(H2,25,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.588 g/mol  logS: -5.35076  SlogP: 3.9471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.245815  Sterimol/B1: 3.52851  Sterimol/B2: 4.52268  Sterimol/B3: 6.28836
  Sterimol/B4: 7.31707  Sterimol/L: 14.8985 
 
 Surface and Volume Properties
  Accessible surface: 696.949  Positive charged surface: 513.608  Negative charged surface: 183.341  Volume: 424.125
  Hydrophobic surface: 606.605  Hydrophilic surface: 90.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00573340
CHEMBLOCK-ZINC04721493