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NANOSIN-ZINC04754487

 MMsINC code: MMs02212283
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C(N\N=C(\C(=C/c1ccc(cc1)C)\c1ccccc1)/C)N
InChI:   InChI=1/C18H19N3O/c1-13-8-10-15(11-9-13)12-17(14(2)20-21-18(19)22)16-6-4-3-5-7-16/h3-12H,1-2H3,(H3,19,21,22)/b17-12+,20-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -4.78085  SlogP: 3.57982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211083  Sterimol/B1: 2.46937  Sterimol/B2: 4.12078  Sterimol/B3: 4.68416
  Sterimol/B4: 7.11511  Sterimol/L: 15.2514 
 
 Surface and Volume Properties
  Accessible surface: 554.445  Positive charged surface: 322.624  Negative charged surface: 231.82  Volume: 300
  Hydrophobic surface: 433.856  Hydrophilic surface: 120.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.