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NIH-ZINC06498813

 MMsINC code: MMs02537903
Type: Ionized
Formula: C26H34N3O6+
SMILES:   O(CCC)c1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1c(C)
c([nH]c1C)C(OC)=O
InChI:   InChI=1/C26H33N3O6/c1-7-14-35-18-10-8-17(9-11-18)22-20(24(31)25(32)29(22)13-12-28(4)5)23(30)19-15(2)21(26(33)34-6)27-16(19)3/h8-11,22,27,30H,7,12-14H2,1-6H3/p+1/b23-20-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.573 g/mol  logS: -3.76719  SlogP: 1.86864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.318325  Sterimol/B1: 2.25756  Sterimol/B2: 5.91609  Sterimol/B3: 5.99983
  Sterimol/B4: 10.9277  Sterimol/L: 15.6296 
 
 Surface and Volume Properties
  Accessible surface: 789.946  Positive charged surface: 594.119  Negative charged surface: 195.828  Volume: 475.75
  Hydrophobic surface: 538.124  Hydrophilic surface: 251.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02537896
NIH-ZINC06498813