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FDA-ZINC03830752

 MMsINC code: MMs01726677
Type: Neutral
Formula: C22H28N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)CCN1CCCCC1C
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)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.41953  SlogP: 4.36437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235344  Sterimol/B1: 2.26912  Sterimol/B2: 2.91529  Sterimol/B3: 3.98749
  Sterimol/B4: 6.36576  Sterimol/L: 22.4142 
 
 Surface and Volume Properties
  Accessible surface: 668.122  Positive charged surface: 468.67  Negative charged surface: 199.452  Volume: 367.5
  Hydrophobic surface: 601.301  Hydrophilic surface: 66.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01726678
FDA-ZINC03830752