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CHEMDIV-ZINC05135795

MMsINC code: MMs00991143

Type: Ionized
Formula: C15H24N5O2+
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)NCCC[NH+](CC)CC
InChI:   InChI=1/C15H23N5O2/c1-3-18(4-2)9-6-8-16-14(21)11-20-15(22)13-7-5-10-19(13)12-17-20/h5,7,10,12H,3-4,6,8-9,11H2,1-2H3,(H,16,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.3576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.39 g/mol  logS: -1.45655  SlogP: -0.8337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598492  Sterimol/B1: 2.34889  Sterimol/B2: 2.71512  Sterimol/B3: 4.99519
  Sterimol/B4: 5.67901  Sterimol/L: 17.2281 
 
 Surface and Volume Properties
  Accessible surface: 599.163  Positive charged surface: 420.929  Negative charged surface: 178.234  Volume: 310.875
  Hydrophobic surface: 394.212  Hydrophilic surface: 204.951
 
 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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MMs00991142
CHEMDIV-ZINC05135795