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IBS-ZINC02272737

 MMsINC code: MMs01820758
Type: Ionized
Formula: C22H41N2+
SMILES:   [NH2+](CC1C(CC(=CC1C)C)C)CCNCC1C(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+1/t17-,18+,19+,20-,21+,22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.584 g/mol  logS: -3.84181  SlogP: 3.6162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537073  Sterimol/B1: 2.26325  Sterimol/B2: 3.29333  Sterimol/B3: 5.99267
  Sterimol/B4: 6.07597  Sterimol/L: 20.844 
 
 Surface and Volume Properties
  Accessible surface: 697.739  Positive charged surface: 552.551  Negative charged surface: 145.188  Volume: 395.375
  Hydrophobic surface: 572.417  Hydrophilic surface: 125.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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