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CHEMDIV-ZINC03044926

 MMsINC code: MMs00907433
Type: Ionized
Formula: C26H34N3O2+
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+](CCCC)C
InChI:   InChI=1/C26H33N3O2/c1-4-6-17-29(3)18-9-16-27-26(30)23-19-25(28-24-11-8-7-10-22(23)24)20-12-14-21(15-13-20)31-5-2/h7-8,10-15,19H,4-6,9,16-18H2,1-3H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.577 g/mol  logS: -6.01179  SlogP: 3.7352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327274  Sterimol/B1: 2.32815  Sterimol/B2: 4.26889  Sterimol/B3: 5.26298
  Sterimol/B4: 12.0648  Sterimol/L: 20.7519 
 
 Surface and Volume Properties
  Accessible surface: 811.086  Positive charged surface: 576.284  Negative charged surface: 226.39  Volume: 447.375
  Hydrophobic surface: 666.853  Hydrophilic surface: 144.233
 
 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:


MMs00907432
CHEMDIV-ZINC03044926