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IFLAB-ZINC04483170

 MMsINC code: MMs02053710
Type: Neutral
Formula: C26H36NO2+
SMILES:   OC1CC2=CCC3C4CCC(C(=O)C[n+]5ccccc5)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H36NO2/c1-25-12-10-19(28)16-18(25)6-7-20-21-8-9-23(26(21,2)13-11-22(20)25)24(29)17-27-14-4-3-5-15-27/h3-6,14-15,19-23,28H,7-13,16-17H2,1-2H3/q+1/t19-,20+,21-,22-,23+,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.579 g/mol  logS: -5.56672  SlogP: 4.7495  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137531  Sterimol/B1: 2.36496  Sterimol/B2: 3.13323  Sterimol/B3: 5.54447
  Sterimol/B4: 7.85331  Sterimol/L: 16.7806 
 
 Surface and Volume Properties
  Accessible surface: 636.229  Positive charged surface: 473.303  Negative charged surface: 162.927  Volume: 406.75
  Hydrophobic surface: 512.536  Hydrophilic surface: 123.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 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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Ions/Tautomers related molecules: no related molecules available.