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CHEMBRIDGE-ZINC04829055

 MMsINC code: MMs00794650
Type: Neutral
Formula: C19H28N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(NC2CCCCC2)c2c(n1)cccc2)C
InChI:   InChI=1/C19H27N5/c1-23-11-13-24(14-12-23)19-21-17-10-6-5-9-16(17)18(22-19)20-15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.468 g/mol  logS: -4.26477  SlogP: 1.7091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679678  Sterimol/B1: 2.65474  Sterimol/B2: 3.37281  Sterimol/B3: 4.06353
  Sterimol/B4: 10.3497  Sterimol/L: 14.7964 
 
 Surface and Volume Properties
  Accessible surface: 604.018  Positive charged surface: 491.414  Negative charged surface: 107.603  Volume: 341.5
  Hydrophobic surface: 511.189  Hydrophilic surface: 92.829
 
 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


MMs00794651
CHEMBRIDGE-ZINC04829055