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CHEMDIV-ZINC06799646

 MMsINC code: MMs01028114
Type: Neutral
Formula: C17H24N4O2
SMILES:   O=C1N(N=C(n2c1ccc2)CC)CC(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C17H24N4O2/c1-4-15-18-21(17(23)14-6-5-7-20(14)15)11-16(22)19-9-12(2)8-13(3)10-19/h5-7,12-13H,4,8-11H2,1-3H3/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -2.09141  SlogP: 2.02  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112378  Sterimol/B1: 2.49784  Sterimol/B2: 3.91584  Sterimol/B3: 4.63033
  Sterimol/B4: 8.16319  Sterimol/L: 15.3523 
 
 Surface and Volume Properties
  Accessible surface: 569.758  Positive charged surface: 387.505  Negative charged surface: 182.252  Volume: 314
  Hydrophobic surface: 417.198  Hydrophilic surface: 152.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.