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CHEMBRIDGE-ZINC02299963

 MMsINC code: MMs00706562
Type: Ionized
Formula: C23H23N8+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H22N8/c1-2-6-17(7-3-1)31-23-18(14-26-31)22(24-16-25-23)30-12-10-29(11-13-30)15-21-27-19-8-4-5-9-20(19)28-21/h1-9,14,16H,10-13,15H2,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.493 g/mol  logS: -5.33326  SlogP: 1.8633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491894  Sterimol/B1: 3.42698  Sterimol/B2: 4.24167  Sterimol/B3: 4.36095
  Sterimol/B4: 6.26609  Sterimol/L: 22.6041 
 
 Surface and Volume Properties
  Accessible surface: 703.536  Positive charged surface: 489.202  Negative charged surface: 209.407  Volume: 398.375
  Hydrophobic surface: 575.339  Hydrophilic surface: 128.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00706560
CHEMBRIDGE-ZINC02299963