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IBS-ZINC04899258

 MMsINC code: MMs01906483
Type: Neutral
Formula: C23H23N4+
SMILES:   [NH+]1(CCN(\N=C\c2cccnc2)CC1)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C23H22N4/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)23(21)26-12-14-27(15-13-26)25-17-18-6-5-11-24-16-18/h1-11,16-17,23H,12-15H2/p+1/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.465 g/mol  logS: -4.33951  SlogP: 2.4815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953448  Sterimol/B1: 2.61098  Sterimol/B2: 3.13993  Sterimol/B3: 5.0923
  Sterimol/B4: 9.12765  Sterimol/L: 17.7637 
 
 Surface and Volume Properties
  Accessible surface: 641.431  Positive charged surface: 444.707  Negative charged surface: 190.502  Volume: 365.25
  Hydrophobic surface: 597.193  Hydrophilic surface: 44.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01906484
IBS-ZINC04899258