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IBS-ZINC06764289

 MMsINC code: MMs01971634
Type: Neutral
Formula: C23H25N6+
SMILES:   [nH+]1c(cccc1N1CCN(CC1)C=1n2ncc(c2N=C(C=1)C)-c1ccccc1)C
InChI:   InChI=1/C23H24N6/c1-17-7-6-10-21(25-17)27-11-13-28(14-12-27)22-15-18(2)26-23-20(16-24-29(22)23)19-8-4-3-5-9-19/h3-10,15-16H,11-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.495 g/mol  logS: -4.80234  SlogP: 3.39922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628177  Sterimol/B1: 2.27328  Sterimol/B2: 4.58674  Sterimol/B3: 6.04279
  Sterimol/B4: 6.79486  Sterimol/L: 19.8305 
 
 Surface and Volume Properties
  Accessible surface: 684.835  Positive charged surface: 476.741  Negative charged surface: 208.093  Volume: 391.625
  Hydrophobic surface: 626.778  Hydrophilic surface: 58.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01971635
IBS-ZINC06764289