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COMGENEX-ZINC06723632

 MMsINC code: MMs01194363
Type: Neutral
Formula: C22H32N4O2
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)CC
InChI:   InChI=1/C22H32N4O2/c1-4-22(27)26(10-9-24-11-13-28-14-12-24)17-21-23-7-8-25(21)16-20-15-18(2)5-6-19(20)3/h5-8,15H,4,9-14,16-17H2,1-3H3

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Potential Energy
Epot(MMFF94)=101.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.524 g/mol  logS: -2.86931  SlogP: 3.15184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271282  Sterimol/B1: 2.32369  Sterimol/B2: 4.14641  Sterimol/B3: 5.721
  Sterimol/B4: 10.9275  Sterimol/L: 14.5037 
 
 Surface and Volume Properties
  Accessible surface: 683.744  Positive charged surface: 514.199  Negative charged surface: 169.545  Volume: 397.875
  Hydrophobic surface: 590.684  Hydrophilic surface: 93.06
 
 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


MMs01194364
COMGENEX-ZINC06723632