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IBS-ZINC02196555

 MMsINC code: MMs01799013
Type: Neutral
Formula: C26H29N6+
SMILES:   [nH+]1ccccc1N1CCN(CC1)C=1n2nc(C)c(c2N=C2C=1CCCC2)-c1ccccc1
InChI:   InChI=1/C26H28N6/c1-19-24(20-9-3-2-4-10-20)25-28-22-12-6-5-11-21(22)26(32(25)29-19)31-17-15-30(16-18-31)23-13-7-8-14-27-23/h2-4,7-10,13-14H,5-6,11-12,15-18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.56 g/mol  logS: -5.43424  SlogP: 4.32352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614996  Sterimol/B1: 1.969  Sterimol/B2: 3.25709  Sterimol/B3: 4.01935
  Sterimol/B4: 10.7905  Sterimol/L: 20.2591 
 
 Surface and Volume Properties
  Accessible surface: 725.596  Positive charged surface: 529.65  Negative charged surface: 195.946  Volume: 432.875
  Hydrophobic surface: 647.529  Hydrophilic surface: 78.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01799014
IBS-ZINC02196555