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NCID-ZINC01639782

 MMsINC code: MMs02281954
Type: Ionized
Formula: C22H28NO3+
SMILES:   O(C)c1cc(ccc1OC)C(=O)CC([NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H27NO3/c1-25-21-12-11-18(15-22(21)26-2)20(24)16-19(17-9-5-3-6-10-17)23-13-7-4-8-14-23/h3,5-6,9-12,15,19H,4,7-8,13-14,16H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.47 g/mol  logS: -4.06802  SlogP: 3.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953269  Sterimol/B1: 3.69802  Sterimol/B2: 3.81272  Sterimol/B3: 4.67501
  Sterimol/B4: 7.72428  Sterimol/L: 16.4147 
 
 Surface and Volume Properties
  Accessible surface: 644.349  Positive charged surface: 489.522  Negative charged surface: 154.827  Volume: 368.25
  Hydrophobic surface: 607.687  Hydrophilic surface: 36.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02281953
NCID-ZINC01639782