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COMGENEX-ZINC06723701

 MMsINC code: MMs01194444
Type: Neutral
Formula: C22H33N5O2
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1ccccc1C)C(=O)NC(C)C
InChI:   InChI=1/C22H33N5O2/c1-18(2)24-22(28)27(11-10-25-12-14-29-15-13-25)17-21-23-8-9-26(21)16-20-7-5-4-6-19(20)3/h4-9,18H,10-17H2,1-3H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=78.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -2.6819  SlogP: 3.02482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163978  Sterimol/B1: 3.95356  Sterimol/B2: 4.74363  Sterimol/B3: 5.96143
  Sterimol/B4: 8.57887  Sterimol/L: 16.9559 
 
 Surface and Volume Properties
  Accessible surface: 697.222  Positive charged surface: 516.596  Negative charged surface: 180.626  Volume: 412.125
  Hydrophobic surface: 597.349  Hydrophilic surface: 99.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01194445
COMGENEX-ZINC06723701