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PUBCHEM-ZINC01999751

 MMsINC code: MMs02842102
Type: Ionized
Formula: C20H28NO+
SMILES:   O(C(c1ccc(cc1)C(C)C)c1ccccc1)CC[NH+](C)C
InChI:   InChI=1/C20H27NO/c1-16(2)17-10-12-19(13-11-17)20(22-15-14-21(3)4)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.45 g/mol  logS: -4.64684  SlogP: 3.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134445  Sterimol/B1: 2.75567  Sterimol/B2: 4.96965  Sterimol/B3: 5.77103
  Sterimol/B4: 6.08553  Sterimol/L: 15.3407 
 
 Surface and Volume Properties
  Accessible surface: 597.198  Positive charged surface: 452.612  Negative charged surface: 144.585  Volume: 339.375
  Hydrophobic surface: 517.135  Hydrophilic surface: 80.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Parent related molecule:


MMs02842101
PUBCHEM-ZINC01999751