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IFLAB-ZINC02457395

 MMsINC code: MMs01990506
Type: Neutral
Formula: C21H24N2O3
SMILES:   OC(=O)c1cc(ccc1)C(=O)N1CCN(CC1)c1cc(C)c(cc1C)C
InChI:   InChI=1/C21H24N2O3/c1-14-11-16(3)19(12-15(14)2)22-7-9-23(10-8-22)20(24)17-5-4-6-18(13-17)21(25)26/h4-6,11-13H,7-10H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.285 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: 0.130273  Sterimol/B1: 3.25317  Sterimol/B2: 4.24172  Sterimol/B3: 5.1825
  Sterimol/B4: 6.16546  Sterimol/L: 16.688 
 
 Surface and Volume Properties
  Accessible surface: 619.137  Positive charged surface: 397.645  Negative charged surface: 221.492  Volume: 348.75
  Hydrophobic surface: 481.787  Hydrophilic surface: 137.35
 
 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


MMs01990507
IFLAB-ZINC02457395