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IBS-ZINC00108642

 MMsINC code: MMs01730079
Type: Neutral
Formula: C20H21N4+
SMILES:   [NH+]1(CCCCC1)Cn1c2c(c3nc4c(nc13)cccc4)cccc2
InChI:   InChI=1/C20H20N4/c1-6-12-23(13-7-1)14-24-18-11-5-2-8-15(18)19-20(24)22-17-10-4-3-9-16(17)21-19/h2-5,8-11H,1,6-7,12-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -4.72624  SlogP: 3.0304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995461  Sterimol/B1: 2.48853  Sterimol/B2: 3.22115  Sterimol/B3: 4.14047
  Sterimol/B4: 10.0028  Sterimol/L: 14.8841 
 
 Surface and Volume Properties
  Accessible surface: 559.565  Positive charged surface: 379.295  Negative charged surface: 175.265  Volume: 321.125
  Hydrophobic surface: 508.026  Hydrophilic surface: 51.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01730080
IBS-ZINC00108642