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FDA-ZINC01530909

 MMsINC code: MMs01725578
Type: Tautomer
Formula: C28H35ClN2+2
SMILES:   Clc1ccc(cc1)C([NH+]1CC[NH+](CC1)Cc1ccc(cc1)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/p+2/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.055 g/mol  logS: -7.54395  SlogP: 4.0724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752742  Sterimol/B1: 3.44039  Sterimol/B2: 4.7586  Sterimol/B3: 5.18539
  Sterimol/B4: 6.84752  Sterimol/L: 20.8773 
 
 Surface and Volume Properties
  Accessible surface: 772.972  Positive charged surface: 490.594  Negative charged surface: 282.378  Volume: 467.375
  Hydrophobic surface: 697.928  Hydrophilic surface: 75.044
 
 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:


MMs01725577
FDA-ZINC01530909