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PUBCHEM-ZINC03736141

 MMsINC code: MMs03063688
Type: Ionized
Formula: C26H27N2O+
SMILES:   O(Cc1ccccc1)c1ccccc1C1[NH2+]CCc2c1[nH]c1c2cc(cc1C)C
InChI:   InChI=1/C26H26N2O/c1-17-14-18(2)24-22(15-17)20-12-13-27-25(26(20)28-24)21-10-6-7-11-23(21)29-16-19-8-4-3-5-9-19/h3-11,14-15,25,27-28H,12-13,16H2,1-2H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.515 g/mol  logS: -5.94825  SlogP: 4.93451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110919  Sterimol/B1: 3.33806  Sterimol/B2: 3.82844  Sterimol/B3: 4.94764
  Sterimol/B4: 8.60835  Sterimol/L: 17.1544 
 
 Surface and Volume Properties
  Accessible surface: 689.889  Positive charged surface: 452.543  Negative charged surface: 231.841  Volume: 402.125
  Hydrophobic surface: 652.692  Hydrophilic surface: 37.197
 
 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:


MMs03063687
PUBCHEM-ZINC03736141