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IFLAB-ZINC02457412

 MMsINC code: MMs01990523
Type: Neutral
Formula: C21H24N2O3
SMILES:   OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C21H24N2O3/c1-14-12-15(2)19(16(3)13-14)22-8-10-23(11-9-22)20(24)17-4-6-18(7-5-17)21(25)26/h4-7,12-13H,8-11H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.05987  SlogP: 3.27246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123617  Sterimol/B1: 2.38178  Sterimol/B2: 4.31385  Sterimol/B3: 4.55707
  Sterimol/B4: 6.39232  Sterimol/L: 17.9348 
 
 Surface and Volume Properties
  Accessible surface: 613.52  Positive charged surface: 387.641  Negative charged surface: 225.879  Volume: 344
  Hydrophobic surface: 475.556  Hydrophilic surface: 137.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01990524
IFLAB-ZINC02457412