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COMGENEX-ZINC06832567

 MMsINC code: MMs01211871
Type: Neutral
Formula: C22H32N2O3
SMILES:   O1CC(N(C(=O)Cc2ccccc2)C12CC(CCC2)C)C(=O)NCC(C)C
InChI:   InChI=1/C22H32N2O3/c1-16(2)14-23-21(26)19-15-27-22(11-7-8-17(3)13-22)24(19)20(25)12-18-9-5-4-6-10-18/h4-6,9-10,16-17,19H,7-8,11-15H2,1-3H3,(H,23,26)/t17-,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -4.72361  SlogP: 3.13507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138544  Sterimol/B1: 2.28981  Sterimol/B2: 2.73226  Sterimol/B3: 6.21991
  Sterimol/B4: 10.5656  Sterimol/L: 15.9661 
 
 Surface and Volume Properties
  Accessible surface: 672.144  Positive charged surface: 469.517  Negative charged surface: 202.627  Volume: 383
  Hydrophobic surface: 566.908  Hydrophilic surface: 105.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.