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COMGENEX-ZINC06688832

 MMsINC code: MMs01183863
Type: Neutral
Formula: C22H32N4O4
SMILES:   O(C(C)(C)C)C(=O)N(C(=O)C(OC)c1ccccc1)CCCNCc1nccn1C
InChI:   InChI=1/C22H32N4O4/c1-22(2,3)30-21(28)26(14-9-12-23-16-18-24-13-15-25(18)4)20(27)19(29-5)17-10-7-6-8-11-17/h6-8,10-11,13,15,19,23H,9,12,14,16H2,1-5H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=90.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -3.08008  SlogP: 3.7723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150232  Sterimol/B1: 2.39375  Sterimol/B2: 3.38341  Sterimol/B3: 7.44434
  Sterimol/B4: 10.4481  Sterimol/L: 16.6465 
 
 Surface and Volume Properties
  Accessible surface: 753.295  Positive charged surface: 543.096  Negative charged surface: 210.198  Volume: 417.25
  Hydrophobic surface: 607.052  Hydrophilic surface: 146.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01183864
COMGENEX-ZINC06688832