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IBS-ZINC02272737

 MMsINC code: MMs01820757
Type: Tautomer
Formula: C22H42N2+2
SMILES:   [NH2+](CC1C(CC(=CC1C)C)C)CC[NH2+]CC1C(CC(=CC1C)C)C
InChI:   InChI=1/C22H40N2/c1-15-9-17(3)21(18(4)10-15)13-23-7-8-24-14-22-19(5)11-16(2)12-20(22)6/h9,11,17-24H,7-8,10,12-14H2,1-6H3/p+2/t17-,18+,19+,20-,21+,22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.592 g/mol  logS: -3.81742  SlogP: 2.59  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546196  Sterimol/B1: 2.23205  Sterimol/B2: 3.5162  Sterimol/B3: 5.82587
  Sterimol/B4: 6.09591  Sterimol/L: 21.0489 
 
 Surface and Volume Properties
  Accessible surface: 700.461  Positive charged surface: 556.665  Negative charged surface: 143.796  Volume: 401.625
  Hydrophobic surface: 569.683  Hydrophilic surface: 130.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 6
 
 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:


MMs01820756
IBS-ZINC02272737