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ASINEX-ZINC00269211

 MMsINC code: MMs00104050
Type: Neutral
Formula: C19H27N6+
SMILES:   [NH2+]=C(Nc1ccc(cc1C)C)Nc1nc(cc(n1)N1CCCCC1)C
InChI:   InChI=1/C19H26N6/c1-13-7-8-16(14(2)11-13)22-18(20)24-19-21-15(3)12-17(23-19)25-9-5-4-6-10-25/h7-8,11-12H,4-6,9-10H2,1-3H3,(H3,20,21,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-59.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.467 g/mol  logS: -4.87362  SlogP: 2.03126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623354  Sterimol/B1: 2.28845  Sterimol/B2: 2.62026  Sterimol/B3: 4.93014
  Sterimol/B4: 9.44193  Sterimol/L: 16.7291 
 
 Surface and Volume Properties
  Accessible surface: 652.778  Positive charged surface: 486.696  Negative charged surface: 166.082  Volume: 349.875
  Hydrophobic surface: 534.637  Hydrophilic surface: 118.141
 
 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


MMs00104051
ASINEX-ZINC00269211