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PUBCHEM-ZINC03738417

 MMsINC code: MMs03065364
Type: Ionized
Formula: C26H27N2O2+
SMILES:   O(CCc1ccccc1)c1cc(ccc1)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C26H26N2O2/c1-29-20-10-11-24-23(17-20)22-12-14-27-25(26(22)28-24)19-8-5-9-21(16-19)30-15-13-18-6-3-2-4-7-18/h2-11,16-17,25,27-28H,12-15H2,1H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.514 g/mol  logS: -5.42571  SlogP: 4.10234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331762  Sterimol/B1: 2.12479  Sterimol/B2: 3.65386  Sterimol/B3: 4.59847
  Sterimol/B4: 9.09561  Sterimol/L: 22.5627 
 
 Surface and Volume Properties
  Accessible surface: 728.276  Positive charged surface: 507.058  Negative charged surface: 215.807  Volume: 409.25
  Hydrophobic surface: 661.003  Hydrophilic surface: 67.273
 
 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:


MMs03065363
PUBCHEM-ZINC03738417