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COMGENEX-ZINC06675984

 MMsINC code: MMs01178339
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(C(=O)C1CC1CN(C(=O)Cc1c2c([nH]c1)cccc2)CCCC)CC
InChI:   InChI=1/C21H28N2O3/c1-3-5-10-23(14-16-11-18(16)21(25)26-4-2)20(24)12-15-13-22-19-9-7-6-8-17(15)19/h6-9,13,16,18,22H,3-5,10-12,14H2,1-2H3/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.73939  SlogP: 3.53827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101112  Sterimol/B1: 2.42783  Sterimol/B2: 4.0672  Sterimol/B3: 4.06977
  Sterimol/B4: 11.2048  Sterimol/L: 17.6358 
 
 Surface and Volume Properties
  Accessible surface: 686.109  Positive charged surface: 470.799  Negative charged surface: 211.387  Volume: 367.125
  Hydrophobic surface: 533.857  Hydrophilic surface: 152.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.