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ENAMINE-ZINC05072741

 MMsINC code: MMs01583839
Type: Neutral
Formula: C18H22N6+2
SMILES:   [NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1cc(n(c1C)C1CC1)C
InChI:   InChI=1/C18H20N6/c1-10-9-13(11(2)23(10)12-7-8-12)16-21-17(19)22-18-20-14-5-3-4-6-15(14)24(16)18/h3-6,9,12,16H,7-8H2,1-2H3,(H3,19,20,21,22)/p+2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-110.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.416 g/mol  logS: -3.80948  SlogP: 0.76734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271411  Sterimol/B1: 2.69059  Sterimol/B2: 5.58705  Sterimol/B3: 6.44836
  Sterimol/B4: 6.96886  Sterimol/L: 12.2855 
 
 Surface and Volume Properties
  Accessible surface: 558.655  Positive charged surface: 400.052  Negative charged surface: 158.603  Volume: 322
  Hydrophobic surface: 372.135  Hydrophilic surface: 186.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  Chiral centers: 1
 
 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


MMs01583840
ENAMINE-ZINC05072741