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CHEMBRIDGE-ZINC02825174

 MMsINC code: MMs00720781
Type: Ionized
Formula: C20H28NO2+
SMILES:   O1C(C[NH+](CC1C)CCCCOc1cc2c(cc1)cccc2)C
InChI:   InChI=1/C20H27NO2/c1-16-14-21(15-17(2)23-16)11-5-6-12-22-20-10-9-18-7-3-4-8-19(18)13-20/h3-4,7-10,13,16-17H,5-6,11-12,14-15H2,1-2H3/p+1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.449 g/mol  logS: -4.53608  SlogP: 2.6909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196809  Sterimol/B1: 2.3  Sterimol/B2: 2.64011  Sterimol/B3: 4.18292
  Sterimol/B4: 6.10998  Sterimol/L: 20.9807 
 
 Surface and Volume Properties
  Accessible surface: 635.76  Positive charged surface: 450.621  Negative charged surface: 173.208  Volume: 342
  Hydrophobic surface: 566.788  Hydrophilic surface: 68.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00720780
CHEMBRIDGE-ZINC02825174