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PUBCHEM-ZINC05296782

 MMsINC code: MMs03234914
Type: Neutral
Formula: C19H24N2O3
SMILES:   OC(=O)C1N(C(=O)CC)C(c2[nH]c3c(c2C1)cccc3)CC(C)C
InChI:   InChI=1/C19H24N2O3/c1-4-17(22)21-15(9-11(2)3)18-13(10-16(21)19(23)24)12-7-5-6-8-14(12)20-18/h5-8,11,15-16,20H,4,9-10H2,1-3H3,(H,23,24)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -3.8161  SlogP: 3.59847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218811  Sterimol/B1: 2.31313  Sterimol/B2: 4.2067  Sterimol/B3: 6.3261
  Sterimol/B4: 6.95142  Sterimol/L: 13.8717 
 
 Surface and Volume Properties
  Accessible surface: 565.445  Positive charged surface: 357.306  Negative charged surface: 202.391  Volume: 321.125
  Hydrophobic surface: 396.559  Hydrophilic surface: 168.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03234915
PUBCHEM-ZINC05296782