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ENAMINE-ZINC06831945

 MMsINC code: MMs01701546
Type: Neutral
Formula: C18H27N6+
SMILES:   [NH+]1(CCC(CC1)C)CC=1N=C(NC(N=1)=N)Nc1ccccc1CC
InChI:   InChI=1/C18H26N6/c1-3-14-6-4-5-7-15(14)20-18-22-16(21-17(19)23-18)12-24-10-8-13(2)9-11-24/h4-7,13H,3,8-12H2,1-2H3,(H3,19,20,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.456 g/mol  logS: -4.61647  SlogP: 1.26814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948584  Sterimol/B1: 3.57903  Sterimol/B2: 4.09077  Sterimol/B3: 5.06029
  Sterimol/B4: 8.08302  Sterimol/L: 14.5202 
 
 Surface and Volume Properties
  Accessible surface: 583.165  Positive charged surface: 423.588  Negative charged surface: 159.578  Volume: 341.5
  Hydrophobic surface: 396.104  Hydrophilic surface: 187.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs01701547
ENAMINE-ZINC06831945