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ASINEX-ZINC04701937

 MMsINC code: MMs00361877
Type: Ionized
Formula: C18H27N4+
SMILES:   [NH+]1(CCCCC1)CCn1c2c(nc1N1CCCC1)cccc2
InChI:   InChI=1/C18H26N4/c1-4-10-20(11-5-1)14-15-22-17-9-3-2-8-16(17)19-18(22)21-12-6-7-13-21/h2-3,8-9H,1,4-7,10-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.442 g/mol  logS: -3.40777  SlogP: 1.9717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840128  Sterimol/B1: 2.79967  Sterimol/B2: 3.11925  Sterimol/B3: 3.61858
  Sterimol/B4: 10.1715  Sterimol/L: 14.3978 
 
 Surface and Volume Properties
  Accessible surface: 570.099  Positive charged surface: 444.85  Negative charged surface: 125.249  Volume: 319.875
  Hydrophobic surface: 515.012  Hydrophilic surface: 55.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00361875
ASINEX-ZINC04701937