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NCID-ZINC01661814

 MMsINC code: MMs02298740
Type: Neutral
Formula: C22H29N8+
SMILES:   [NH2+]1CCN(CC1)c1nc(N2CCCC2)c2nc(C)c(nc2n1)NCc1ccccc1
InChI:   InChI=1/C22H28N8/c1-16-19(24-15-17-7-3-2-4-8-17)26-20-18(25-16)21(29-11-5-6-12-29)28-22(27-20)30-13-9-23-10-14-30/h2-4,7-8,23H,5-6,9-15H2,1H3,(H,24,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.53 g/mol  logS: -4.2246  SlogP: 1.59032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432511  Sterimol/B1: 3.43486  Sterimol/B2: 3.85766  Sterimol/B3: 4.08781
  Sterimol/B4: 10.068  Sterimol/L: 18.5059 
 
 Surface and Volume Properties
  Accessible surface: 725.799  Positive charged surface: 581.739  Negative charged surface: 144.06  Volume: 407.875
  Hydrophobic surface: 578.968  Hydrophilic surface: 146.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02298741
NCID-ZINC01661814