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CHEMDIV-ZINC06799554

 MMsINC code: MMs01028004
Type: Ionized
Formula: C15H24N5O2+
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C15H23N5O2/c1-4-18(5-2)10-8-16-14(21)11-20-15(22)13-7-6-9-19(13)12(3)17-20/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,16,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.39 g/mol  logS: -1.36586  SlogP: -0.8337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905977  Sterimol/B1: 2.23589  Sterimol/B2: 3.47719  Sterimol/B3: 4.90002
  Sterimol/B4: 6.99857  Sterimol/L: 15.8611 
 
 Surface and Volume Properties
  Accessible surface: 587.615  Positive charged surface: 398.872  Negative charged surface: 188.743  Volume: 309.375
  Hydrophobic surface: 409.783  Hydrophilic surface: 177.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01028003
CHEMDIV-ZINC06799554