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CHEMDIV-ZINC06807046

MMsINC code: MMs01034515

Type: Ionized
Formula: C22H28N5O+
SMILES:   O=C(NCC[NH+]1CCCCC1C)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C22H27N5O/c1-18-9-5-6-13-25(18)16-12-23-21(28)20-17-24-27(19-10-3-2-4-11-19)22(20)26-14-7-8-15-26/h2-4,7-8,10-11,14-15,17-18H,5-6,9,12-13,16H2,1H3,(H,23,28)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -3.11213  SlogP: 1.8501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584514  Sterimol/B1: 2.32252  Sterimol/B2: 4.9885  Sterimol/B3: 5.24973
  Sterimol/B4: 6.00469  Sterimol/L: 20.1649 
 
 Surface and Volume Properties
  Accessible surface: 681.709  Positive charged surface: 461.026  Negative charged surface: 220.683  Volume: 388.625
  Hydrophobic surface: 577.68  Hydrophilic surface: 104.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01034514
CHEMDIV-ZINC06807046