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COMGENEX-ZINC06723860

 MMsINC code: MMs01194603
Type: Neutral
Formula: C22H30N4O2
SMILES:   O1CCN(CC1)CCN(C(=O)C1CC1)Cc1nccn1Cc1ccccc1C
InChI:   InChI=1/C22H30N4O2/c1-18-4-2-3-5-20(18)16-25-9-8-23-21(25)17-26(22(27)19-6-7-19)11-10-24-12-14-28-15-13-24/h2-5,8-9,19H,6-7,10-17H2,1H3

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Potential Energy
Epot(MMFF94)=107.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -2.49512  SlogP: 2.84342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292086  Sterimol/B1: 3.49069  Sterimol/B2: 6.25438  Sterimol/B3: 6.66943
  Sterimol/B4: 7.3122  Sterimol/L: 14.1193 
 
 Surface and Volume Properties
  Accessible surface: 642.541  Positive charged surface: 468.017  Negative charged surface: 174.524  Volume: 393.875
  Hydrophobic surface: 541.886  Hydrophilic surface: 100.655
 
 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


MMs01194604
COMGENEX-ZINC06723860