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IBS-ZINC04170453

 MMsINC code: MMs01882051
Type: Neutral
Formula: C20H23N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(N1CCCC1)=C(CCC)C(C)=C2C#N
InChI:   InChI=1/C20H22N4/c1-3-8-15-14(2)16(13-21)19-22-17-9-4-5-10-18(17)24(19)20(15)23-11-6-7-12-23/h4-5,9-10H,3,6-8,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -4.97659  SlogP: 3.83058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989536  Sterimol/B1: 2.46243  Sterimol/B2: 4.54996  Sterimol/B3: 5.29896
  Sterimol/B4: 7.90926  Sterimol/L: 14.5566 
 
 Surface and Volume Properties
  Accessible surface: 552.478  Positive charged surface: 369.63  Negative charged surface: 182.848  Volume: 330.25
  Hydrophobic surface: 407.906  Hydrophilic surface: 144.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01882052
IBS-ZINC04170453