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ASINEX-ZINC04937160

 MMsINC code: MMs00405837
Type: Neutral
Formula: C18H21N5+2
SMILES:   [nH+]1c2cc(N)ccc2[nH]c1CCCCc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C18H19N5/c19-12-9-10-15-16(11-12)23-18(22-15)8-4-3-7-17-20-13-5-1-2-6-14(13)21-17/h1-2,5-6,9-11H,3-4,7-8,19H2,(H,20,21)(H,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -3.82796  SlogP: 2.42494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174777  Sterimol/B1: 2.86698  Sterimol/B2: 3.42948  Sterimol/B3: 3.65152
  Sterimol/B4: 4.69182  Sterimol/L: 20.7769 
 
 Surface and Volume Properties
  Accessible surface: 611.039  Positive charged surface: 442.162  Negative charged surface: 168.877  Volume: 310.625
  Hydrophobic surface: 407.973  Hydrophilic surface: 203.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs00405838
ASINEX-ZINC04937160