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ENAMINE-ZINC06508905

 MMsINC code: MMs01665255
Type: Tautomer
Formula: C17H21N3O3
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CC(n1ccnc1)CCC
InChI:   InChI=1/C17H21N3O3/c1-2-3-14(20-7-6-18-11-20)9-17(21)19-10-13-4-5-15-16(8-13)23-12-22-15/h4-8,11,14H,2-3,9-10,12H2,1H3,(H,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=38.1545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.7048  SlogP: 3.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507337  Sterimol/B1: 2.51767  Sterimol/B2: 3.26755  Sterimol/B3: 3.86271
  Sterimol/B4: 7.54695  Sterimol/L: 18.2933 
 
 Surface and Volume Properties
  Accessible surface: 593.599  Positive charged surface: 436.529  Negative charged surface: 157.07  Volume: 309.75
  Hydrophobic surface: 447.852  Hydrophilic surface: 145.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01665254
ENAMINE-ZINC06508905