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CHEMBLOCK-ZINC00056314

 MMsINC code: MMs00490931
Type: Tautomer
Formula: C18H26N4+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ncccc1C)Cc1ncccc1C
InChI:   InChI=1/C18H24N4/c1-15-5-3-7-19-17(15)13-21-9-11-22(12-10-21)14-18-16(2)6-4-8-20-18/h3-8H,9-14H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.434 g/mol  logS: -1.13268  SlogP: 0.10984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700277  Sterimol/B1: 2.71111  Sterimol/B2: 3.06966  Sterimol/B3: 4.5073
  Sterimol/B4: 6.16149  Sterimol/L: 15.9153 
 
 Surface and Volume Properties
  Accessible surface: 578.79  Positive charged surface: 441.542  Negative charged surface: 137.248  Volume: 321
  Hydrophobic surface: 525.562  Hydrophilic surface: 53.228
 
 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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Parent related molecule:


MMs00490930
CHEMBLOCK-ZINC00056314