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MAYBRIDGE-ZINC00129821

MMsINC code: MMs02137012

Type: Ionized
Formula: C16H21N4O2+
SMILES:   o1nc(C)c(NC(=O)N2CC[NH+](CC2)C)c1-c1ccccc1
InChI:   InChI=1/C16H20N4O2/c1-12-14(15(22-18-12)13-6-4-3-5-7-13)17-16(21)20-10-8-19(2)9-11-20/h3-7H,8-11H2,1-2H3,(H,17,21)/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -2.69946  SlogP: 1.01222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943169  Sterimol/B1: 2.36479  Sterimol/B2: 3.06063  Sterimol/B3: 4.04167
  Sterimol/B4: 9.10497  Sterimol/L: 15.0216 
 
 Surface and Volume Properties
  Accessible surface: 558.602  Positive charged surface: 406.287  Negative charged surface: 152.315  Volume: 299.25
  Hydrophobic surface: 464.877  Hydrophilic surface: 93.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs02137011
MAYBRIDGE-ZINC00129821