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IFLAB-ZINC02457397

 MMsINC code: MMs01990508
Type: Neutral
Formula: C21H24N2O3
SMILES:   OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)c1cc(C)c(cc1C)C
InChI:   InChI=1/C21H24N2O3/c1-14-12-16(3)19(13-15(14)2)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)=162.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.37332  SlogP: 3.27246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114437  Sterimol/B1: 3.4924  Sterimol/B2: 3.69415  Sterimol/B3: 5.65569
  Sterimol/B4: 5.85911  Sterimol/L: 17.8028 
 
 Surface and Volume Properties
  Accessible surface: 619.144  Positive charged surface: 399.307  Negative charged surface: 219.837  Volume: 348.25
  Hydrophobic surface: 479.407  Hydrophilic surface: 139.737
 
 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


MMs01990509
IFLAB-ZINC02457397