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NANOSIN-ZINC02026556

 MMsINC code: MMs02201693
Type: Tautomer
Formula: C22H28N4+2
SMILES:   [nH+]1c2c(n(CCCC)c1-c1[nH+]c3c(n1CCCC)cccc3)cccc2
InChI:   InChI=1/C22H26N4/c1-3-5-15-25-19-13-9-7-11-17(19)23-21(25)22-24-18-12-8-10-14-20(18)26(22)16-6-4-2/h7-14H,3-6,15-16H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -6.99686  SlogP: 5.0242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287425  Sterimol/B1: 2.09288  Sterimol/B2: 2.54845  Sterimol/B3: 7.5292
  Sterimol/B4: 10.4106  Sterimol/L: 14.9255 
 
 Surface and Volume Properties
  Accessible surface: 654.714  Positive charged surface: 455.514  Negative charged surface: 199.2  Volume: 373.125
  Hydrophobic surface: 546.928  Hydrophilic surface: 107.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02201692
NANOSIN-ZINC02026556