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ENAMINE-ZINC05560635

 MMsINC code: MMs01623601
Type: Neutral
Formula: C20H22N5+
SMILES:   [nH+]1c2c([nH]c1N\N=C\C=C\1/N(c3c(cccc3)C/1(C)C)C)cccc2
InChI:   InChI=1/C20H21N5/c1-20(2)14-8-4-7-11-17(14)25(3)18(20)12-13-21-24-19-22-15-9-5-6-10-16(15)23-19/h4-13H,1-3H3,(H2,22,23,24)/p+1/b18-12-,21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.431 g/mol  logS: -5.11659  SlogP: 3.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211211  Sterimol/B1: 2.23347  Sterimol/B2: 2.38577  Sterimol/B3: 4.93353
  Sterimol/B4: 6.6067  Sterimol/L: 20.1403 
 
 Surface and Volume Properties
  Accessible surface: 623.647  Positive charged surface: 429.128  Negative charged surface: 194.518  Volume: 342.625
  Hydrophobic surface: 470.125  Hydrophilic surface: 153.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01623602
ENAMINE-ZINC05560635