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PUBCHEM-ZINC03737433

 MMsINC code: MMs03064624
Type: Ionized
Formula: C26H27N2O+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(cc(c1)C)C
InChI:   InChI=1/C26H26N2O/c1-17-12-18(2)14-20(13-17)25-26-22(10-11-27-25)23-15-21(8-9-24(23)28-26)29-16-19-6-4-3-5-7-19/h3-9,12-15,25,27-28H,10-11,16H2,1-2H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.515 g/mol  logS: -6.2617  SlogP: 4.93451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706208  Sterimol/B1: 2.30886  Sterimol/B2: 2.37735  Sterimol/B3: 6.39576
  Sterimol/B4: 8.1582  Sterimol/L: 21.1875 
 
 Surface and Volume Properties
  Accessible surface: 717.87  Positive charged surface: 477.994  Negative charged surface: 235.234  Volume: 400.5
  Hydrophobic surface: 654.594  Hydrophilic surface: 63.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs03064623
PUBCHEM-ZINC03737433