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IBS-ZINC05454104

 MMsINC code: MMs01949579
Type: Neutral
Formula: C24H24ClN4+
SMILES:   Clc1ccccc1CC=1C(C)=C(c2[nH+]c3c(n2C=1NC(CC)C)cccc3)C#N
InChI:   InChI=1/C24H23ClN4/c1-4-15(2)27-23-18(13-17-9-5-6-10-20(17)25)16(3)19(14-26)24-28-21-11-7-8-12-22(21)29(23)24/h5-12,15,27H,4,13H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.937 g/mol  logS: -6.67531  SlogP: 5.21885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295065  Sterimol/B1: 2.4716  Sterimol/B2: 4.86432  Sterimol/B3: 5.11352
  Sterimol/B4: 11.3746  Sterimol/L: 14.1077 
 
 Surface and Volume Properties
  Accessible surface: 632.517  Positive charged surface: 355.118  Negative charged surface: 277.399  Volume: 401.875
  Hydrophobic surface: 493.173  Hydrophilic surface: 139.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01949580
IBS-ZINC05454104