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IBS-ZINC01905349

 MMsINC code: MMs01780443
Type: Neutral
Formula: C22H28N5O+
SMILES:   O1CCN(CC1)CCCNc1[n+]2c([nH]c3c2cccc3)c(C#N)c(C)c1CC
InChI:   InChI=1/C22H27N5O/c1-3-17-16(2)18(15-23)22-25-19-7-4-5-8-20(19)27(22)21(17)24-9-6-10-26-11-13-28-14-12-26/h4-5,7-8H,3,6,9-14H2,1-2H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -5.39778  SlogP: 2.78327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227259  Sterimol/B1: 2.51161  Sterimol/B2: 2.97277  Sterimol/B3: 7.01977
  Sterimol/B4: 9.18863  Sterimol/L: 14.7044 
 
 Surface and Volume Properties
  Accessible surface: 640.394  Positive charged surface: 467.261  Negative charged surface: 173.133  Volume: 381
  Hydrophobic surface: 482.663  Hydrophilic surface: 157.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01780444
IBS-ZINC01905349