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NANOSIN-ZINC04750863

 MMsINC code: MMs02211919
Type: Neutral
Formula: C22H21N3O2
SMILES:   OC(C(=O)N\N=C(\C)/c1ccc(N)cc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H21N3O2/c1-16(17-12-14-20(23)15-13-17)24-25-21(26)22(27,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,27H,23H2,1H3,(H,25,26)/b24-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -5.13055  SlogP: 3.3566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121358  Sterimol/B1: 2.47122  Sterimol/B2: 4.29187  Sterimol/B3: 6.55283
  Sterimol/B4: 7.02415  Sterimol/L: 16.9086 
 
 Surface and Volume Properties
  Accessible surface: 643  Positive charged surface: 368.501  Negative charged surface: 274.499  Volume: 354.75
  Hydrophobic surface: 521.773  Hydrophilic surface: 121.227
 
 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: no related molecules available.