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PUBCHEM-ZINC06757140

MMsINC code: MMs03852853

Type: Ionized
Formula: C23H32N4O2+2
SMILES:   O(CC(O)C[n+]1c2c(n(CC[NH+]3CCCCC3)c1N)cccc2)c1ccccc1
InChI:   InChI=1/C23H30N4O2/c24-23-26(16-15-25-13-7-2-8-14-25)21-11-5-6-12-22(21)27(23)17-19(28)18-29-20-9-3-1-4-10-20/h1,3-6,9-12,19,24,28H,2,7-8,13-18H2/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.8623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -4.16066  SlogP: 1.5525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390241  Sterimol/B1: 3.27988  Sterimol/B2: 3.52658  Sterimol/B3: 3.61015
  Sterimol/B4: 8.54409  Sterimol/L: 21.7687 
 
 Surface and Volume Properties
  Accessible surface: 722.372  Positive charged surface: 526.564  Negative charged surface: 195.808  Volume: 408.75
  Hydrophobic surface: 614.822  Hydrophilic surface: 107.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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MMs03852852
PUBCHEM-ZINC06757140