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ASINEX-ZINC00785768

 MMsINC code: MMs00163672
Type: Neutral
Formula: C17H24N5+
SMILES:   [NH2+]1CCN(CC1)c1nc(NC2CCCC2)c2c(n1)cccc2
InChI:   InChI=1/C17H23N5/c1-2-6-13(5-1)19-16-14-7-3-4-8-15(14)20-17(21-16)22-11-9-18-10-12-22/h3-4,7-8,13,18H,1-2,5-6,9-12H2,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.414 g/mol  logS: -3.6186  SlogP: 1.3677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665393  Sterimol/B1: 3.0236  Sterimol/B2: 3.13706  Sterimol/B3: 3.60241
  Sterimol/B4: 9.69327  Sterimol/L: 14.2449 
 
 Surface and Volume Properties
  Accessible surface: 559.629  Positive charged surface: 445.177  Negative charged surface: 109.3  Volume: 307
  Hydrophobic surface: 460.195  Hydrophilic surface: 99.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00163673
ASINEX-ZINC00785768