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SPECS-ZINC02789344

 MMsINC code: MMs03936380
Type: Ionized
Formula: C26H34N3O2+
SMILES:   O(CC(C)C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C26H33N3O2/c1-5-29(6-2)15-14-27-26(30)23-17-25(28-24-13-8-7-12-22(23)24)20-10-9-11-21(16-20)31-18-19(3)4/h7-13,16-17,19H,5-6,14-15,18H2,1-4H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.577 g/mol  logS: -5.82378  SlogP: 3.5911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517145  Sterimol/B1: 2.5335  Sterimol/B2: 2.69769  Sterimol/B3: 5.75323
  Sterimol/B4: 10.6739  Sterimol/L: 22.4006 
 
 Surface and Volume Properties
  Accessible surface: 792.199  Positive charged surface: 545.31  Negative charged surface: 238.692  Volume: 446.5
  Hydrophobic surface: 641.443  Hydrophilic surface: 150.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03936379
SPECS-ZINC02789344