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NCID-ZINC01657858

 MMsINC code: MMs02295938
Type: Ionized
Formula: C14H30N4O2+2
SMILES:   O=CN(CCC[NH+]1CC[NH+](CC1)CCCN(C=O)C)C
InChI:   InChI=1/C14H28N4O2/c1-15(13-19)5-3-7-17-9-11-18(12-10-17)8-4-6-16(2)14-20/h13-14H,3-12H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.42 g/mol  logS: 0.18436  SlogP: -3.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504294  Sterimol/B1: 2.24997  Sterimol/B2: 4.24108  Sterimol/B3: 4.57168
  Sterimol/B4: 4.98353  Sterimol/L: 17.8783 
 
 Surface and Volume Properties
  Accessible surface: 595.03  Positive charged surface: 523.849  Negative charged surface: 71.1809  Volume: 311.625
  Hydrophobic surface: 428.221  Hydrophilic surface: 166.809
 
 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:


MMs02295937
NCID-ZINC01657858