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APOLLO-ZINC00162691

 MMsINC code: MMs00046796
Type: Neutral
Formula: C20H26NO2+
SMILES:   O1C(O)(C[N+]2(CC1C)CCCCC2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H26NO2/c1-16-14-21(11-5-2-6-12-21)15-20(22,23-16)19-10-9-17-7-3-4-8-18(17)13-19/h3-4,7-10,13,16,22H,2,5-6,11-12,14-15H2,1H3/q+1/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.433 g/mol  logS: -4.23009  SlogP: 3.7158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997827  Sterimol/B1: 1.98505  Sterimol/B2: 2.86287  Sterimol/B3: 4.86086
  Sterimol/B4: 7.38805  Sterimol/L: 16.1937 
 
 Surface and Volume Properties
  Accessible surface: 547.949  Positive charged surface: 378.132  Negative charged surface: 158.745  Volume: 319.5
  Hydrophobic surface: 484.69  Hydrophilic surface: 63.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.