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CHEMDIV-ZINC06805406

 MMsINC code: MMs01032639
Type: Neutral
Formula: C23H27N6+
SMILES:   [NH+]1(CCCCC1)CCCNC=1n2nc(nc2-c2c(N=1)cccc2)-c1ccccc1
InChI:   InChI=1/C23H26N6/c1-3-10-18(11-4-1)21-26-22-19-12-5-6-13-20(19)25-23(29(22)27-21)24-14-9-17-28-15-7-2-8-16-28/h1,3-6,10-13H,2,7-9,14-17H2,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.511 g/mol  logS: -6.57979  SlogP: 2.5098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215062  Sterimol/B1: 2.49217  Sterimol/B2: 3.19755  Sterimol/B3: 3.42824
  Sterimol/B4: 12.8456  Sterimol/L: 18.4134 
 
 Surface and Volume Properties
  Accessible surface: 725.62  Positive charged surface: 515.935  Negative charged surface: 209.686  Volume: 393.875
  Hydrophobic surface: 644.409  Hydrophilic surface: 81.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01032640
CHEMDIV-ZINC06805406