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IBS-ZINC02098887

 MMsINC code: MMs01784419
Type: Ionized
Formula: C27H40N2O2+2
SMILES:   O1CCc2c(cccc2)C1C[NH2+]CCCCCCC[NH2+]CC1OCCc2c1cccc2
InChI:   InChI=1/C27H38N2O2/c1(2-8-16-28-20-26-24-12-6-4-10-22(24)14-18-30-26)3-9-17-29-21-27-25-13-7-5-11-23(25)15-19-31-27/h4-7,10-13,26-29H,1-3,8-9,14-21H2/p+2/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.629 g/mol  logS: -4.58676  SlogP: 2.88264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254129  Sterimol/B1: 2.56139  Sterimol/B2: 3.91152  Sterimol/B3: 4.0979
  Sterimol/B4: 5.62775  Sterimol/L: 27.4256 
 
 Surface and Volume Properties
  Accessible surface: 835.886  Positive charged surface: 662.072  Negative charged surface: 173.814  Volume: 461.375
  Hydrophobic surface: 778.874  Hydrophilic surface: 57.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs01784418
IBS-ZINC02098887