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CHEMBRIDGE-ZINC00448464

 MMsINC code: MMs00617987
Type: Ionized
Formula: C20H26NO2+
SMILES:   O(CC(O)C[NH+]1CCc2c(C1)cccc2)c1cc(ccc1C)C
InChI:   InChI=1/C20H25NO2/c1-15-7-8-16(2)20(11-15)23-14-19(22)13-21-10-9-17-5-3-4-6-18(17)12-21/h3-8,11,19,22H,9-10,12-14H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.433 g/mol  logS: -3.69238  SlogP: 1.95071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357772  Sterimol/B1: 2.25027  Sterimol/B2: 3.33525  Sterimol/B3: 3.64278
  Sterimol/B4: 7.55469  Sterimol/L: 18.8382 
 
 Surface and Volume Properties
  Accessible surface: 611.793  Positive charged surface: 422.426  Negative charged surface: 189.366  Volume: 333.125
  Hydrophobic surface: 566.755  Hydrophilic surface: 45.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00617986
CHEMBRIDGE-ZINC00448464