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IBS-ZINC02448943

 MMsINC code: MMs01867843
Type: Tautomer
Formula: C24H38N5+
SMILES:   [n+]1(c2c(CCCC2)c(nc1-c1ccccc1)NCCCN(C)C)CCCN(C)C
InChI:   InChI=1/C24H37N5/c1-27(2)17-10-16-25-23-21-14-8-9-15-22(21)29(19-11-18-28(3)4)24(26-23)20-12-6-5-7-13-20/h5-7,12-13H,8-11,14-19H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.603 g/mol  logS: -4.23887  SlogP: 3.49654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576663  Sterimol/B1: 3.36132  Sterimol/B2: 4.74305  Sterimol/B3: 5.44466
  Sterimol/B4: 8.4038  Sterimol/L: 19.8662 
 
 Surface and Volume Properties
  Accessible surface: 729.003  Positive charged surface: 610.847  Negative charged surface: 114.496  Volume: 426.25
  Hydrophobic surface: 684.385  Hydrophilic surface: 44.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01867842
IBS-ZINC02448943