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PUBCHEM-ZINC05498004

 MMsINC code: MMs03287277
Type: Neutral
Formula: C22H34N2O3
SMILES:   O1CCN(CC1)CC1(CN(C)C(CC1(OC(=O)CC)c1ccccc1)C)C
InChI:   InChI=1/C22H34N2O3/c1-5-20(25)27-22(19-9-7-6-8-10-19)15-18(2)23(4)16-21(22,3)17-24-11-13-26-14-12-24/h6-10,18H,5,11-17H2,1-4H3/t18-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.525 g/mol  logS: -3.01892  SlogP: 3.2091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.385799  Sterimol/B1: 2.49349  Sterimol/B2: 5.43374  Sterimol/B3: 7.06335
  Sterimol/B4: 8.02365  Sterimol/L: 14.0169 
 
 Surface and Volume Properties
  Accessible surface: 628.285  Positive charged surface: 486.87  Negative charged surface: 141.415  Volume: 382.875
  Hydrophobic surface: 551.662  Hydrophilic surface: 76.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03287278
PUBCHEM-ZINC05498004