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COMGENEX-ZINC06708100

 MMsINC code: MMs01189881
Type: Neutral
Formula: C21H26N2O5
SMILES:   O1C(OCC1CN(C(=O)C1OC(=O)CC1)Cc1n(c2c(c1)cccc2)C)(C)C
InChI:   InChI=1/C21H26N2O5/c1-21(2)26-13-16(28-21)12-23(20(25)18-8-9-19(24)27-18)11-15-10-14-6-4-5-7-17(14)22(15)3/h4-7,10,16,18H,8-9,11-13H2,1-3H3/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -3.54705  SlogP: 2.9896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149367  Sterimol/B1: 2.0774  Sterimol/B2: 3.3138  Sterimol/B3: 4.3815
  Sterimol/B4: 10.1259  Sterimol/L: 16.0301 
 
 Surface and Volume Properties
  Accessible surface: 632.759  Positive charged surface: 396.592  Negative charged surface: 230.813  Volume: 370.125
  Hydrophobic surface: 475.579  Hydrophilic surface: 157.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.