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ENAMINE-ZINC04920375

 MMsINC code: MMs01564263
Type: Ionized
Formula: C26H27N2O2+
SMILES:   O(c1ccc(cc1)C(=O)N1C2C(c3cc(ccc13)C)C[NH+](CC2)C)c1ccccc1
InChI:   InChI=1/C26H26N2O2/c1-18-8-13-24-22(16-18)23-17-27(2)15-14-25(23)28(24)26(29)19-9-11-21(12-10-19)30-20-6-4-3-5-7-20/h3-13,16,23,25H,14-15,17H2,1-2H3/p+1/t23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.514 g/mol  logS: -5.78805  SlogP: 3.81832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173529  Sterimol/B1: 2.1214  Sterimol/B2: 3.23852  Sterimol/B3: 6.57534
  Sterimol/B4: 10.3415  Sterimol/L: 15.55 
 
 Surface and Volume Properties
  Accessible surface: 685.363  Positive charged surface: 462.583  Negative charged surface: 222.78  Volume: 408.375
  Hydrophobic surface: 617.659  Hydrophilic surface: 67.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01564262
ENAMINE-ZINC04920375