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ASINEX-ZINC00102511

 MMsINC code: MMs00075290
Type: Neutral
Formula: C15H20N5+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)NCc1ccc(cc1)C
InChI:   InChI=1/C15H19N5/c1-10-4-6-13(7-5-10)9-17-14(16)20-15-18-11(2)8-12(3)19-15/h4-8H,9H2,1-3H3,(H3,16,17,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-74.5303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -3.97776  SlogP: 0.98506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734058  Sterimol/B1: 2.5936  Sterimol/B2: 3.64008  Sterimol/B3: 3.64804
  Sterimol/B4: 7.86655  Sterimol/L: 14.9703 
 
 Surface and Volume Properties
  Accessible surface: 530.783  Positive charged surface: 384.748  Negative charged surface: 146.034  Volume: 282.75
  Hydrophobic surface: 410.689  Hydrophilic surface: 120.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00075291
ASINEX-ZINC00102511