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ENAMINE-ZINC03453607

 MMsINC code: MMs01452363
Type: Neutral
Formula: C19H19N3O
SMILES:   O=C(NCCCn1ccnc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H19N3O/c23-19(21-11-4-13-22-14-12-20-15-22)18-9-7-17(8-10-18)16-5-2-1-3-6-16/h1-3,5-10,12,14-15H,4,11,13H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=66.0834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -4.45173  SlogP: 3.6366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168657  Sterimol/B1: 3.427  Sterimol/B2: 3.50738  Sterimol/B3: 3.70708
  Sterimol/B4: 5.94665  Sterimol/L: 19.6688 
 
 Surface and Volume Properties
  Accessible surface: 595.829  Positive charged surface: 362.355  Negative charged surface: 222.403  Volume: 311.625
  Hydrophobic surface: 516.466  Hydrophilic surface: 79.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.