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NCID-ZINC01670105

 MMsINC code: MMs02306196
Type: Ionized
Formula: C13H24N3O5+
SMILES:   O(C(=O)CNC(=O)N1CC[NH+](CC1)CC(OCC)=O)CC
InChI:   InChI=1/C13H23N3O5/c1-3-20-11(17)9-14-13(19)16-7-5-15(6-8-16)10-12(18)21-4-2/h3-10H2,1-2H3,(H,14,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.351 g/mol  logS: -0.99144  SlogP: -1.9773  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0229049  Sterimol/B1: 2.71939  Sterimol/B2: 2.82391  Sterimol/B3: 3.32268
  Sterimol/B4: 6.11234  Sterimol/L: 20.5634 
 
 Surface and Volume Properties
  Accessible surface: 602.371  Positive charged surface: 476.241  Negative charged surface: 126.129  Volume: 296.75
  Hydrophobic surface: 406.028  Hydrophilic surface: 196.343
 
 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:


MMs02306195
NCID-ZINC01670105