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IBS-ZINC06759265

 MMsINC code: MMs01969460
Type: Neutral
Formula: C23H25N6+
SMILES:   [nH+]1ccccc1N1CCN(CC1)C=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H24N6/c1-17-6-8-19(9-7-17)20-16-25-29-22(15-18(2)26-23(20)29)28-13-11-27(12-14-28)21-5-3-4-10-24-21/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)=142.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.495 g/mol  logS: -4.96287  SlogP: 3.39922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417194  Sterimol/B1: 2.98791  Sterimol/B2: 3.55443  Sterimol/B3: 3.97215
  Sterimol/B4: 8.04196  Sterimol/L: 20.8829 
 
 Surface and Volume Properties
  Accessible surface: 687.971  Positive charged surface: 492.691  Negative charged surface: 195.28  Volume: 390.5
  Hydrophobic surface: 608.636  Hydrophilic surface: 79.335
 
 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


MMs01969461
IBS-ZINC06759265