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NANOSIN-ZINC04738508

 MMsINC code: MMs02210711
Type: Neutral
Formula: C18H21N3O2
SMILES:   OC(=O)c1ccc(N\N=C\c2ccc(N(CC)CC)cc2)cc1
InChI:   InChI=1/C18H21N3O2/c1-3-21(4-2)17-11-5-14(6-12-17)13-19-20-16-9-7-15(8-10-16)18(22)23/h5-13,20H,3-4H2,1-2H3,(H,22,23)/b19-13+

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Potential Energy
Epot(MMFF94)=86.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -3.55814  SlogP: 3.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207057  Sterimol/B1: 2.06651  Sterimol/B2: 2.55804  Sterimol/B3: 4.50119
  Sterimol/B4: 7.24628  Sterimol/L: 18.9061 
 
 Surface and Volume Properties
  Accessible surface: 595.592  Positive charged surface: 376.5  Negative charged surface: 219.092  Volume: 314.625
  Hydrophobic surface: 397.545  Hydrophilic surface: 198.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02210712
NANOSIN-ZINC04738508