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COMGENEX-ZINC06683085

 MMsINC code: MMs01181248
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C(C(=O)N(CC1CCC=CC1)Cc1ncccc1)c1ccccc1)C
InChI:   InChI=1/C22H26N2O2/c1-26-21(19-12-6-3-7-13-19)22(25)24(16-18-10-4-2-5-11-18)17-20-14-8-9-15-23-20/h2-4,6-9,12-15,18,21H,5,10-11,16-17H2,1H3/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -3.24039  SlogP: 4.5161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10196  Sterimol/B1: 2.47338  Sterimol/B2: 3.3303  Sterimol/B3: 4.12518
  Sterimol/B4: 10.8115  Sterimol/L: 15.268 
 
 Surface and Volume Properties
  Accessible surface: 586.357  Positive charged surface: 421.197  Negative charged surface: 165.16  Volume: 364.75
  Hydrophobic surface: 528.018  Hydrophilic surface: 58.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.