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NCID-ZINC01704414

 MMsINC code: MMs02333222
Type: Neutral
Formula: C16H27N6+
SMILES:   [NH+](CCCC(Nc1cc(nc2nccnc12)N)C)(CC)CC
InChI:   InChI=1/C16H26N6/c1-4-22(5-2)10-6-7-12(3)20-13-11-14(17)21-16-15(13)18-8-9-19-16/h8-9,11-12H,4-7,10H2,1-3H3,(H3,17,19,20,21)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.434 g/mol  logS: -2.22283  SlogP: 1.1123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131733  Sterimol/B1: 3.52707  Sterimol/B2: 4.04204  Sterimol/B3: 4.7148
  Sterimol/B4: 7.61117  Sterimol/L: 15.6996 
 
 Surface and Volume Properties
  Accessible surface: 603.775  Positive charged surface: 483.373  Negative charged surface: 120.402  Volume: 323.625
  Hydrophobic surface: 380.672  Hydrophilic surface: 223.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs02333223
NCID-ZINC01704414