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CHEMBRIDGE-ZINC02677408

 MMsINC code: MMs00713134
Type: Ionized
Formula: C26H36N3O2+
SMILES:   O=C(N\C(=C\c1ccc(cc1)C(C)(C)C)\C(=O)NCC[NH+](CC)CC)c1ccccc1
InChI:   InChI=1/C26H35N3O2/c1-6-29(7-2)18-17-27-25(31)23(28-24(30)21-11-9-8-10-12-21)19-20-13-15-22(16-14-20)26(3,4)5/h8-16,19H,6-7,17-18H2,1-5H3,(H,27,31)(H,28,30)/p+1/b23-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.593 g/mol  logS: -6.59035  SlogP: 2.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523634  Sterimol/B1: 1.969  Sterimol/B2: 5.30294  Sterimol/B3: 5.68747
  Sterimol/B4: 6.7713  Sterimol/L: 20.2264 
 
 Surface and Volume Properties
  Accessible surface: 779.869  Positive charged surface: 539.033  Negative charged surface: 240.836  Volume: 455.5
  Hydrophobic surface: 620.849  Hydrophilic surface: 159.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00713133
CHEMBRIDGE-ZINC02677408