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PUBCHEM-ZINC02017369

 MMsINC code: MMs02853168
Type: Neutral
Formula: C19H28N2O3
SMILES:   O(C)c1cc2c(n(CCN(CC)CC)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C19H28N2O3/c1-6-20(7-2)11-12-21-14(4)18(19(22)24-8-3)16-13-15(23-5)9-10-17(16)21/h9-10,13H,6-8,11-12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -3.19381  SlogP: 3.74322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918138  Sterimol/B1: 2.44649  Sterimol/B2: 3.0041  Sterimol/B3: 5.27085
  Sterimol/B4: 10.1718  Sterimol/L: 15.3559 
 
 Surface and Volume Properties
  Accessible surface: 641.253  Positive charged surface: 455.701  Negative charged surface: 180.13  Volume: 349.125
  Hydrophobic surface: 525.984  Hydrophilic surface: 115.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02853169
PUBCHEM-ZINC02017369