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PUBCHEM-ZINC05133619

 MMsINC code: MMs03208542
Type: Ionized
Formula: C22H42N2+2
SMILES:   [NH2+](CC1CCC(=CC1)C[NH2+]CC1CCCCC1)CC1CCCCC1
InChI:   InChI=1/C22H40N2/c1-3-7-19(8-4-1)15-23-17-21-11-13-22(14-12-21)18-24-16-20-9-5-2-6-10-20/h11,19-20,22-24H,1-10,12-18H2/p+2/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.592 g/mol  logS: -4.13057  SlogP: 3.0003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043388  Sterimol/B1: 2.78943  Sterimol/B2: 3.76675  Sterimol/B3: 4.18806
  Sterimol/B4: 7.33719  Sterimol/L: 21.2764 
 
 Surface and Volume Properties
  Accessible surface: 704.164  Positive charged surface: 615.524  Negative charged surface: 88.6402  Volume: 391.375
  Hydrophobic surface: 649.38  Hydrophilic surface: 54.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03208541
PUBCHEM-ZINC05133619