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ASINEX-ZINC04124838

 MMsINC code: MMs00305795
Type: Neutral
Formula: C16H19N3O
SMILES:   O=C(N1N=C2C(N3CCC2CC3)C1c1ccccc1)C
InChI:   InChI=1/C16H19N3O/c1-11(20)19-15(13-5-3-2-4-6-13)16-14(17-19)12-7-9-18(16)10-8-12/h2-6,12,15-16H,7-10H2,1H3/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=117.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.348 g/mol  logS: -2.47485  SlogP: 2.1355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184476  Sterimol/B1: 1.99811  Sterimol/B2: 3.57265  Sterimol/B3: 3.90809
  Sterimol/B4: 8.21606  Sterimol/L: 12.4673 
 
 Surface and Volume Properties
  Accessible surface: 481.174  Positive charged surface: 335.79  Negative charged surface: 145.384  Volume: 266.25
  Hydrophobic surface: 440.877  Hydrophilic surface: 40.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.