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CHEMBLOCK-ZINC00056314

 MMsINC code: MMs00490932
Type: Ionized
Formula: C18H25N4+
SMILES:   [NH+]1(CCN(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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.426 g/mol  logS: -1.15707  SlogP: 1.52694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890871  Sterimol/B1: 2.30642  Sterimol/B2: 3.32376  Sterimol/B3: 4.94792
  Sterimol/B4: 5.97014  Sterimol/L: 15.5297 
 
 Surface and Volume Properties
  Accessible surface: 571.947  Positive charged surface: 435.58  Negative charged surface: 136.367  Volume: 319.75
  Hydrophobic surface: 532.313  Hydrophilic surface: 39.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00490930
CHEMBLOCK-ZINC00056314