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PUBCHEM-ZINC05643831

 MMsINC code: MMs03333022
Type: Ionized
Formula: C14H25N4O3+
SMILES:   O=C1NC(=O)N(CC(C)C)C(NC(=O)C[NH+](CC)CC)=C1
InChI:   InChI=1/C14H24N4O3/c1-5-17(6-2)9-13(20)15-11-7-12(19)16-14(21)18(11)8-10(3)4/h7,10H,5-6,8-9H2,1-4H3,(H,15,20)(H,16,19,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.19519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.379 g/mol  logS: -2.09306  SlogP: -0.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111898  Sterimol/B1: 1.969  Sterimol/B2: 3.96626  Sterimol/B3: 5.77699
  Sterimol/B4: 7.50386  Sterimol/L: 13.9929 
 
 Surface and Volume Properties
  Accessible surface: 560.575  Positive charged surface: 394.191  Negative charged surface: 166.384  Volume: 300
  Hydrophobic surface: 329.472  Hydrophilic surface: 231.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03333021
PUBCHEM-ZINC05643831