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COMGENEX-ZINC04571582

 MMsINC code: MMs01147245
Type: Neutral
Formula: C17H28N4O
SMILES:   O=C(N1Cc2c(nc(nc2N(CC)C)C)CC1)CC(C)(C)C
InChI:   InChI=1/C17H28N4O/c1-7-20(6)16-13-11-21(15(22)10-17(3,4)5)9-8-14(13)18-12(2)19-16/h7-11H2,1-6H3

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Potential Energy
Epot(MMFF94)=87.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.438 g/mol  logS: -2.97763  SlogP: 2.82839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958505  Sterimol/B1: 1.969  Sterimol/B2: 3.10818  Sterimol/B3: 4.57186
  Sterimol/B4: 8.76039  Sterimol/L: 15.0459 
 
 Surface and Volume Properties
  Accessible surface: 589.104  Positive charged surface: 456.96  Negative charged surface: 132.144  Volume: 321.375
  Hydrophobic surface: 471.436  Hydrophilic surface: 117.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.