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CHEMBRIDGE-ZINC04829131

 MMsINC code: MMs00794677
Type: Neutral
Formula: C21H26N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(NCc2ccccc2)c2c(n1)cccc2)CC
InChI:   InChI=1/C21H25N5/c1-2-25-12-14-26(15-13-25)21-23-19-11-7-6-10-18(19)20(24-21)22-16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3,(H,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.474 g/mol  logS: -4.88874  SlogP: 2.2331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542299  Sterimol/B1: 3.2994  Sterimol/B2: 3.41326  Sterimol/B3: 4.06721
  Sterimol/B4: 9.31886  Sterimol/L: 18.0115 
 
 Surface and Volume Properties
  Accessible surface: 654.112  Positive charged surface: 464.731  Negative charged surface: 183.915  Volume: 362.625
  Hydrophobic surface: 554.113  Hydrophilic surface: 99.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00794678
CHEMBRIDGE-ZINC04829131