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PUBCHEM-ZINC05790829

 MMsINC code: MMs03386981
Type: Neutral
Formula: C17H26N5O+
SMILES:   O1CCN(CC1)CCN1CN(C[n+]2c3c([nH]c12)cccc3)CC
InChI:   InChI=1/C17H25N5O/c1-2-19-13-21(8-7-20-9-11-23-12-10-20)17-18-15-5-3-4-6-16(15)22(17)14-19/h3-6H,2,7-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.429 g/mol  logS: -2.17766  SlogP: 1.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650858  Sterimol/B1: 2.50958  Sterimol/B2: 3.21907  Sterimol/B3: 4.36686
  Sterimol/B4: 10.1792  Sterimol/L: 16.0713 
 
 Surface and Volume Properties
  Accessible surface: 579.511  Positive charged surface: 464.031  Negative charged surface: 115.48  Volume: 320.125
  Hydrophobic surface: 488.708  Hydrophilic surface: 90.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs03386982
PUBCHEM-ZINC05790829