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PUBCHEM-ZINC05421834

 MMsINC code: MMs03264495
Type: Ionized
Formula: C25H34N3O+
SMILES:   OC(C[NH+](CCCC)CCCC)c1cc(nc2c1cccc2N)-c1ccccc1
InChI:   InChI=1/C25H33N3O/c1-3-5-15-28(16-6-4-2)18-24(29)21-17-23(19-11-8-7-9-12-19)27-25-20(21)13-10-14-22(25)26/h7-14,17,24,29H,3-6,15-16,18,26H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.567 g/mol  logS: -5.8224  SlogP: 4.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108648  Sterimol/B1: 2.45898  Sterimol/B2: 4.95875  Sterimol/B3: 6.43177
  Sterimol/B4: 8.90077  Sterimol/L: 17.8822 
 
 Surface and Volume Properties
  Accessible surface: 739.389  Positive charged surface: 506.305  Negative charged surface: 224.97  Volume: 426.75
  Hydrophobic surface: 595.719  Hydrophilic surface: 143.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs03264494
PUBCHEM-ZINC05421834