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NCID-ZINC01657928

 MMsINC code: MMs02295987
Type: Ionized
Formula: C16H30N3O3+
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C16H29N3O3/c1-16(2,3)22-15(21)19-11-6-7-13(19)14(20)17-8-12-18-9-4-5-10-18/h13H,4-12H2,1-3H3,(H,17,20)/p+1/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.434 g/mol  logS: -1.8664  SlogP: 0.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557277  Sterimol/B1: 2.03651  Sterimol/B2: 3.00862  Sterimol/B3: 4.76877
  Sterimol/B4: 8.17154  Sterimol/L: 16.46 
 
 Surface and Volume Properties
  Accessible surface: 607.243  Positive charged surface: 498.769  Negative charged surface: 108.474  Volume: 325.125
  Hydrophobic surface: 494.136  Hydrophilic surface: 113.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02295986
NCID-ZINC01657928