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ENAMINE-ZINC06508906

 MMsINC code: MMs01665257
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-/m1/s1

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Potential Energy
Epot(MMFF94)=39.5615 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: 0.0535669  Sterimol/B1: 2.20707  Sterimol/B2: 3.28551  Sterimol/B3: 3.83017
  Sterimol/B4: 7.98  Sterimol/L: 17.0826 
 
 Surface and Volume Properties
  Accessible surface: 589.901  Positive charged surface: 427.634  Negative charged surface: 162.267  Volume: 308.5
  Hydrophobic surface: 434.448  Hydrophilic surface: 155.453
 
 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:


MMs01665256
ENAMINE-ZINC06508906