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COMGENEX-ZINC06769097

 MMsINC code: MMs01202575
Type: Neutral
Formula: C21H28N2O4
SMILES:   O(C(=O)C1CC1CN(C(=O)C1N(CCC1)C(=O)C)Cc1ccccc1)CC
InChI:   InChI=1/C21H28N2O4/c1-3-27-21(26)18-12-17(18)14-22(13-16-8-5-4-6-9-16)20(25)19-10-7-11-23(19)15(2)24/h4-6,8-9,17-19H,3,7,10-14H2,1-2H3/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -2.97014  SlogP: 2.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106874  Sterimol/B1: 4.28596  Sterimol/B2: 4.33472  Sterimol/B3: 4.34838
  Sterimol/B4: 7.64349  Sterimol/L: 17.5725 
 
 Surface and Volume Properties
  Accessible surface: 673.453  Positive charged surface: 454.738  Negative charged surface: 218.715  Volume: 375.5
  Hydrophobic surface: 549.498  Hydrophilic surface: 123.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.