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PUBCHEM-ZINC03737356

 MMsINC code: MMs03064578
Type: Ionized
Formula: C26H27N2O2+
SMILES:   O(C)c1cc(-c2ccccc2)c(OC)cc1C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C26H26N2O2/c1-16-9-10-22-20(13-16)18-11-12-27-25(26(18)28-22)21-15-23(29-2)19(14-24(21)30-3)17-7-5-4-6-8-17/h4-10,13-15,25,27-28H,11-12H2,1-3H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.514 g/mol  logS: -6.49664  SlogP: 4.46489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868016  Sterimol/B1: 3.30689  Sterimol/B2: 3.83841  Sterimol/B3: 4.10124
  Sterimol/B4: 8.00805  Sterimol/L: 18.8633 
 
 Surface and Volume Properties
  Accessible surface: 707.16  Positive charged surface: 523.786  Negative charged surface: 176.356  Volume: 411.625
  Hydrophobic surface: 651.615  Hydrophilic surface: 55.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03064577
PUBCHEM-ZINC03737356