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PUBCHEM-ZINC01023955

 MMsINC code: MMs02759450
Type: Ionized
Formula: C26H28NO+
SMILES:   O=C(C1C[NH+](C(C)(C)C)C1c1ccccc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H27NO/c1-26(2,3)27-18-23(24(27)21-12-8-5-9-13-21)25(28)22-16-14-20(15-17-22)19-10-6-4-7-11-19/h4-17,23-24H,18H2,1-3H3/p+1/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.516 g/mol  logS: -6.64452  SlogP: 4.6863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819148  Sterimol/B1: 2.02556  Sterimol/B2: 3.95558  Sterimol/B3: 6.17025
  Sterimol/B4: 6.35966  Sterimol/L: 18.6281 
 
 Surface and Volume Properties
  Accessible surface: 656.437  Positive charged surface: 375.386  Negative charged surface: 236.608  Volume: 400.25
  Hydrophobic surface: 582.469  Hydrophilic surface: 73.968
 
 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:


MMs02759449
PUBCHEM-ZINC01023955