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FDA-ZINC01530763

 MMsINC code: MMs01725547
Type: Neutral
Formula: C22H29NO2
SMILES:   O(C(Cc1ccccc1)(C(CN(C)C)C)c1ccccc1)C(=O)CC
InChI:   InChI=1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.10654  SlogP: 4.58697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.457623  Sterimol/B1: 2.39778  Sterimol/B2: 2.5954  Sterimol/B3: 7.00963
  Sterimol/B4: 9.31035  Sterimol/L: 13.6411 
 
 Surface and Volume Properties
  Accessible surface: 580.356  Positive charged surface: 409.763  Negative charged surface: 170.592  Volume: 358.375
  Hydrophobic surface: 547.184  Hydrophilic surface: 33.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01725548
FDA-ZINC01530763