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PUBCHEM-ZINC03615373

 MMsINC code: MMs03022934
Type: Neutral
Formula: C19H28N2O3
SMILES:   O=C1N(CCCN(CCO)C)C(=O)CC1(CCC)c1ccccc1
InChI:   InChI=1/C19H28N2O3/c1-3-10-19(16-8-5-4-6-9-16)15-17(23)21(18(19)24)12-7-11-20(2)13-14-22/h4-6,8-9,22H,3,7,10-15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -2.90845  SlogP: 1.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801713  Sterimol/B1: 1.969  Sterimol/B2: 3.69939  Sterimol/B3: 4.62451
  Sterimol/B4: 8.88042  Sterimol/L: 17.5097 
 
 Surface and Volume Properties
  Accessible surface: 617.529  Positive charged surface: 434.067  Negative charged surface: 183.462  Volume: 340.5
  Hydrophobic surface: 485.686  Hydrophilic surface: 131.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03022935
PUBCHEM-ZINC03615373