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NCID-ZINC05664232

 MMsINC code: MMs02484978
Type: Neutral
Formula: C19H24N2O3
SMILES:   OC1CC2CC(c3[nH]c4c(c3CCN(C1)C2)cccc4)C(OC)=O
InChI:   InChI=1/C19H24N2O3/c1-24-19(23)16-9-12-8-13(22)11-21(10-12)7-6-15-14-4-2-3-5-17(14)20-18(15)16/h2-5,12-13,16,20,22H,6-11H2,1H3/t12-,13+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -2.65339  SlogP: 2.05347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33225  Sterimol/B1: 4.1299  Sterimol/B2: 4.40984  Sterimol/B3: 4.46343
  Sterimol/B4: 7.195  Sterimol/L: 12.7874 
 
 Surface and Volume Properties
  Accessible surface: 542.635  Positive charged surface: 414.738  Negative charged surface: 125.68  Volume: 315
  Hydrophobic surface: 453.972  Hydrophilic surface: 88.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02484979
NCID-ZINC05664232