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COMGENEX-ZINC06735234

 MMsINC code: MMs01197594
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H24N2O3/c1-25-11-10-22-21(24)13-18(15-6-5-7-16(12-15)26-2)19-14-23-20-9-4-3-8-17(19)20/h3-9,12,14,18,23H,10-11,13H2,1-2H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -3.59978  SlogP: 3.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128711  Sterimol/B1: 2.41791  Sterimol/B2: 3.92678  Sterimol/B3: 4.58093
  Sterimol/B4: 10.8268  Sterimol/L: 17.0678 
 
 Surface and Volume Properties
  Accessible surface: 654.446  Positive charged surface: 482.046  Negative charged surface: 170.078  Volume: 355
  Hydrophobic surface: 567.233  Hydrophilic surface: 87.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.