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COMGENEX-ZINC04908083

 MMsINC code: MMs01167019
Type: Neutral
Formula: C19H32N4O
SMILES:   O=C(N1Cc2c(nc(nc2N(C)C)C)CC1)CC(CC(C)(C)C)C
InChI:   InChI=1/C19H32N4O/c1-13(11-19(3,4)5)10-17(24)23-9-8-16-15(12-23)18(22(6)7)21-14(2)20-16/h13H,8-12H2,1-7H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=111.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.492 g/mol  logS: -4.19608  SlogP: 3.46449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706894  Sterimol/B1: 2.57363  Sterimol/B2: 2.60219  Sterimol/B3: 5.05957
  Sterimol/B4: 7.33106  Sterimol/L: 17.8238 
 
 Surface and Volume Properties
  Accessible surface: 630.397  Positive charged surface: 498.762  Negative charged surface: 131.636  Volume: 354
  Hydrophobic surface: 516.614  Hydrophilic surface: 113.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.