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NANOSIN-ZINC00257131

 MMsINC code: MMs02191936
Type: Neutral
Formula: C20H19N3O2
SMILES:   Oc1cc2c(cc1C(=O)N\N=C\c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C20H19N3O2/c1-23(2)17-9-7-14(8-10-17)13-21-22-20(25)18-11-15-5-3-4-6-16(15)12-19(18)24/h3-13,24H,1-2H3,(H,22,25)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -4.98149  SlogP: 3.3753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00285439  Sterimol/B1: 2.29668  Sterimol/B2: 2.50509  Sterimol/B3: 3.4676
  Sterimol/B4: 6.10601  Sterimol/L: 20.5849 
 
 Surface and Volume Properties
  Accessible surface: 611.239  Positive charged surface: 397.089  Negative charged surface: 203.53  Volume: 329
  Hydrophobic surface: 500.358  Hydrophilic surface: 110.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.