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PUBCHEM-ZINC06824477

 MMsINC code: MMs03868916
Type: Neutral
Formula: C23H36N4O+2
SMILES:   O=C(NCC[NH+]1C(CCCC1C)C)c1cc2[nH]c[n+](c2cc1)C1CCCCC1
InChI:   InChI=1/C23H34N4O/c1-17-7-6-8-18(2)26(17)14-13-24-23(28)19-11-12-22-21(15-19)25-16-27(22)20-9-4-3-5-10-20/h11-12,15-18,20H,3-10,13-14H2,1-2H3,(H,24,28)/p+2/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.568 g/mol  logS: -4.57354  SlogP: 2.6317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454203  Sterimol/B1: 2.24865  Sterimol/B2: 2.46311  Sterimol/B3: 5.29681
  Sterimol/B4: 6.51321  Sterimol/L: 21.5413 
 
 Surface and Volume Properties
  Accessible surface: 709.308  Positive charged surface: 555.354  Negative charged surface: 153.954  Volume: 410.75
  Hydrophobic surface: 567.085  Hydrophilic surface: 142.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.