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ENAMINE-ZINC02627988

 MMsINC code: MMs01260208
Type: Neutral
Formula: C19H24N4O3
SMILES:   O=C1N(CC(=O)NC(CC)CC)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H24N4O3/c1-3-13(4-2)21-17(24)11-23-18(25)16(22-19(23)26)9-12-10-20-15-8-6-5-7-14(12)15/h5-8,10,13,16,20H,3-4,9,11H2,1-2H3,(H,21,24)(H,22,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -3.38429  SlogP: 1.93557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721286  Sterimol/B1: 2.15678  Sterimol/B2: 3.00595  Sterimol/B3: 5.85067
  Sterimol/B4: 6.3677  Sterimol/L: 17.8507 
 
 Surface and Volume Properties
  Accessible surface: 634.13  Positive charged surface: 409.499  Negative charged surface: 220.338  Volume: 346.5
  Hydrophobic surface: 426.677  Hydrophilic surface: 207.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.