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NIH-ZINC04118980

 MMsINC code: MMs02532507
Type: Ionized
Formula: C27H34N3O3+
SMILES:   o1c(nc(C[NH+]2CCC(CC2)C(=O)NCc2ccccc2OC)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C27H33N3O3/c1-4-20-9-11-22(12-10-20)27-29-24(19(2)33-27)18-30-15-13-21(14-16-30)26(31)28-17-23-7-5-6-8-25(23)32-3/h5-12,21H,4,13-18H2,1-3H3,(H,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.587 g/mol  logS: -6.48729  SlogP: 3.86509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441693  Sterimol/B1: 2.41491  Sterimol/B2: 2.92157  Sterimol/B3: 4.31809
  Sterimol/B4: 11.3702  Sterimol/L: 20.0488 
 
 Surface and Volume Properties
  Accessible surface: 824.885  Positive charged surface: 591.844  Negative charged surface: 233.041  Volume: 462.875
  Hydrophobic surface: 718.343  Hydrophilic surface: 106.542
 
 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:


MMs02532506
NIH-ZINC04118980