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COMGENEX-ZINC06753481

 MMsINC code: MMs01199651
Type: Neutral
Formula: C19H26N4O2
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)N3CCN(CC3)CC)c2C)cc1
InChI:   InChI=1/C19H26N4O2/c1-5-21-10-12-22(13-11-21)19(24)18-14(2)20-23(15(18)3)16-6-8-17(25-4)9-7-16/h6-9H,5,10-13H2,1-4H3

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Potential Energy
Epot(MMFF94)=104.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -2.63003  SlogP: 2.27544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946306  Sterimol/B1: 2.08996  Sterimol/B2: 2.76693  Sterimol/B3: 6.26567
  Sterimol/B4: 7.65311  Sterimol/L: 18.2602 
 
 Surface and Volume Properties
  Accessible surface: 613.609  Positive charged surface: 442.253  Negative charged surface: 171.356  Volume: 346.5
  Hydrophobic surface: 537.666  Hydrophilic surface: 75.943
 
 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


MMs01199652
COMGENEX-ZINC06753481