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FDA-ZINC03830752

 MMsINC code: MMs01726678
Type: Ionized
Formula: C22H29N2O2+
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)CC[NH+]1CCCCC1C
InChI:   InChI=1/C22H28N2O2/c1-17-5-3-4-15-24(17)16-14-18-6-10-20(11-7-18)23-22(25)19-8-12-21(26-2)13-9-19/h6-13,17H,3-5,14-16H2,1-2H3,(H,23,25)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.486 g/mol  logS: -4.39514  SlogP: 2.94727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234971  Sterimol/B1: 2.2284  Sterimol/B2: 2.69915  Sterimol/B3: 4.2185
  Sterimol/B4: 6.24458  Sterimol/L: 22.814 
 
 Surface and Volume Properties
  Accessible surface: 680.484  Positive charged surface: 485.676  Negative charged surface: 194.807  Volume: 373.125
  Hydrophobic surface: 600.356  Hydrophilic surface: 80.128
 
 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:


MMs01726677
FDA-ZINC03830752