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ENAMINE-ZINC05262767

 MMsINC code: MMs01604115
Type: Neutral
Formula: C17H20N4O3
SMILES:   O(C(=O)c1nccnc1N)CC(=O)NC(CCC)c1ccccc1
InChI:   InChI=1/C17H20N4O3/c1-2-6-13(12-7-4-3-5-8-12)21-14(22)11-24-17(23)15-16(18)20-10-9-19-15/h3-5,7-10,13H,2,6,11H2,1H3,(H2,18,20)(H,21,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=102.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -2.42006  SlogP: 1.9687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728774  Sterimol/B1: 2.15605  Sterimol/B2: 2.51877  Sterimol/B3: 5.08562
  Sterimol/B4: 8.06281  Sterimol/L: 17.9267 
 
 Surface and Volume Properties
  Accessible surface: 607.215  Positive charged surface: 423.349  Negative charged surface: 183.865  Volume: 316
  Hydrophobic surface: 422.125  Hydrophilic surface: 185.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.