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NCID-ZINC05822388

 MMsINC code: MMs02502328
Type: Ionized
Formula: C14H30N4O4+2
SMILES:   O(CC)C(=O)N1CC[NH2+]CCN(CC[NH2+]CC1)C(OCC)=O
InChI:   InChI=1/C14H28N4O4/c1-3-21-13(19)17-9-5-15-7-11-18(14(20)22-4-2)12-8-16-6-10-17/h15-16H,3-12H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.418 g/mol  logS: -0.1657  SlogP: -1.9562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370186  Sterimol/B1: 2.30826  Sterimol/B2: 3.58632  Sterimol/B3: 5.46365
  Sterimol/B4: 7.94421  Sterimol/L: 13.1127 
 
 Surface and Volume Properties
  Accessible surface: 519.68  Positive charged surface: 453.341  Negative charged surface: 66.339  Volume: 326.625
  Hydrophobic surface: 387.159  Hydrophilic surface: 132.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02502327
NCID-ZINC05822388