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NCID-ZINC04934182

 MMsINC code: MMs02416991
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(C)c1cc2[nH]c3c(CCN(C(=O)C)C3C)c2cc1
InChI:   InChI=1/C15H18N2O2/c1-9-15-13(6-7-17(9)10(2)18)12-5-4-11(19-3)8-14(12)16-15/h4-5,8-9,16H,6-7H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -2.43666  SlogP: 2.73757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407934  Sterimol/B1: 2.31622  Sterimol/B2: 2.85374  Sterimol/B3: 3.77511
  Sterimol/B4: 6.25716  Sterimol/L: 15.9765 
 
 Surface and Volume Properties
  Accessible surface: 479.503  Positive charged surface: 342.989  Negative charged surface: 130.461  Volume: 254.25
  Hydrophobic surface: 404.981  Hydrophilic surface: 74.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.