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COMGENEX-ZINC06688920

 MMsINC code: MMs01183980
Type: Neutral
Formula: C22H32N4O2
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1ccc(cc1)C)C(=O)C(C)C
InChI:   InChI=1/C22H32N4O2/c1-18(2)22(27)26(11-10-24-12-14-28-15-13-24)17-21-23-8-9-25(21)16-20-6-4-19(3)5-7-20/h4-9,18H,10-17H2,1-3H3

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Potential Energy
Epot(MMFF94)=118.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.524 g/mol  logS: -2.59716  SlogP: 3.08942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113335  Sterimol/B1: 2.43531  Sterimol/B2: 5.17812  Sterimol/B3: 6.48616
  Sterimol/B4: 6.67089  Sterimol/L: 18.04 
 
 Surface and Volume Properties
  Accessible surface: 667.618  Positive charged surface: 499.485  Negative charged surface: 168.132  Volume: 399.25
  Hydrophobic surface: 564.82  Hydrophilic surface: 102.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01183981
COMGENEX-ZINC06688920