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CHEMBRIDGE-ZINC00755126

 MMsINC code: MMs00643646
Type: Neutral
Formula: C21H27N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)C1CCCCC1
InChI:   InChI=1/C21H26N6/c1-3-7-17(8-4-1)25-11-13-26(14-12-25)20-19-15-24-27(21(19)23-16-22-20)18-9-5-2-6-10-18/h2,5-6,9-10,15-17H,1,3-4,7-8,11-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.489 g/mol  logS: -4.78498  SlogP: 1.8531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419444  Sterimol/B1: 3.46735  Sterimol/B2: 3.52842  Sterimol/B3: 4.0739
  Sterimol/B4: 6.69384  Sterimol/L: 19.7259 
 
 Surface and Volume Properties
  Accessible surface: 635.22  Positive charged surface: 486.076  Negative charged surface: 143.962  Volume: 370.875
  Hydrophobic surface: 546.581  Hydrophilic surface: 88.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00643647
CHEMBRIDGE-ZINC00755126


MMs00643648
CHEMBRIDGE-ZINC00755126