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CHEMBRIDGE-ZINC01063820

 MMsINC code: MMs00656489
Type: Neutral
Formula: C19H28N2O3
SMILES:   O(CCN(CC)CC)c1cc2n(C)c(C)c(c2cc1)C(OCC)=O
InChI:   InChI=1/C19H28N2O3/c1-6-21(7-2)11-12-24-15-9-10-16-17(13-15)20(5)14(4)18(16)19(22)23-8-3/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)=84.1942 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: 0.0379644  Sterimol/B1: 2.88016  Sterimol/B2: 2.98131  Sterimol/B3: 4.3846
  Sterimol/B4: 7.71363  Sterimol/L: 18.1943 
 
 Surface and Volume Properties
  Accessible surface: 654.339  Positive charged surface: 465.662  Negative charged surface: 183.108  Volume: 346.875
  Hydrophobic surface: 546.698  Hydrophilic surface: 107.641
 
 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


MMs00656490
CHEMBRIDGE-ZINC01063820