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COMGENEX-ZINC06682781

 MMsINC code: MMs01180930
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C(C(=O)N(CC1CCC=CC1)Cc1cccnc1)c1ccccc1)C
InChI:   InChI=1/C22H26N2O2/c1-26-21(20-12-6-3-7-13-20)22(25)24(16-18-9-4-2-5-10-18)17-19-11-8-14-23-15-19/h2-4,6-8,11-15,18,21H,5,9-10,16-17H2,1H3/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -3.08747  SlogP: 4.5161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15716  Sterimol/B1: 2.52248  Sterimol/B2: 2.68519  Sterimol/B3: 4.66722
  Sterimol/B4: 9.25165  Sterimol/L: 14.8669 
 
 Surface and Volume Properties
  Accessible surface: 578.809  Positive charged surface: 402.033  Negative charged surface: 176.775  Volume: 361.25
  Hydrophobic surface: 508.263  Hydrophilic surface: 70.546
 
 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.