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CHEMDIV-ZINC05043665

MMsINC code: MMs00982836

Type: Ionized
Formula: C27H34N3O2+
SMILES:   o1c(nc(C[NH+]2CCC(CC2)C(=O)NCCc2ccccc2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C27H33N3O2/c1-3-21-9-11-24(12-10-21)27-29-25(20(2)32-27)19-30-17-14-23(15-18-30)26(31)28-16-13-22-7-5-4-6-8-22/h4-12,23H,3,13-19H2,1-2H3,(H,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.588 g/mol  logS: -6.49838  SlogP: 3.63256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555076  Sterimol/B1: 2.57063  Sterimol/B2: 3.0749  Sterimol/B3: 4.88832
  Sterimol/B4: 11.8586  Sterimol/L: 18.8972 
 
 Surface and Volume Properties
  Accessible surface: 808.259  Positive charged surface: 559.996  Negative charged surface: 248.263  Volume: 455
  Hydrophobic surface: 715.858  Hydrophilic surface: 92.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00982835
CHEMDIV-ZINC05043665