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IBS-ZINC05206850

 MMsINC code: MMs01930194
Type: Neutral
Formula: C24H23N6+
SMILES:   [nH+]1ccn(c1)CCCNC=1n2ncc(c2N=C(C=1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H22N6/c1-3-8-19(9-4-1)21-17-27-30-23(26-12-7-14-29-15-13-25-18-29)16-22(28-24(21)30)20-10-5-2-6-11-20/h1-6,8-11,13,15-18,26H,7,12,14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.49 g/mol  logS: -5.68917  SlogP: 4.0448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312142  Sterimol/B1: 2.48599  Sterimol/B2: 3.39993  Sterimol/B3: 3.78708
  Sterimol/B4: 11.503  Sterimol/L: 19.9145 
 
 Surface and Volume Properties
  Accessible surface: 731.753  Positive charged surface: 517.078  Negative charged surface: 214.675  Volume: 399.75
  Hydrophobic surface: 589.471  Hydrophilic surface: 142.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01930195
IBS-ZINC05206850