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ENAMINE-ZINC03471908

 MMsINC code: MMs01461631
Type: Neutral
Formula: C15H21N3O3
SMILES:   O(CCCCCC)c1ccc(cc1)\C=N\NC(=O)C(=O)N
InChI:   InChI=1/C15H21N3O3/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)11-17-18-15(20)14(16)19/h6-9,11H,2-5,10H2,1H3,(H2,16,19)(H,18,20)/b17-11+

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Potential Energy
Epot(MMFF94)=73.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.351 g/mol  logS: -4.17383  SlogP: 1.5811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00739384  Sterimol/B1: 2.37516  Sterimol/B2: 2.37525  Sterimol/B3: 3.43936
  Sterimol/B4: 6.40465  Sterimol/L: 21.3547 
 
 Surface and Volume Properties
  Accessible surface: 605.415  Positive charged surface: 416.646  Negative charged surface: 188.769  Volume: 288.375
  Hydrophobic surface: 377.686  Hydrophilic surface: 227.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.