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NANOSIN-ZINC01500387

MMsINC code: MMs02194243

Type: Neutral
Formula: C22H17ClN2O3
SMILES:   Clc1cc(\C=N\c2cc(ccc2OC)-c2oc3c(n2)cc(cc3)C)c(O)cc1
InChI:   InChI=1/C22H17ClN2O3/c1-13-3-7-21-18(9-13)25-22(28-21)14-4-8-20(27-2)17(11-14)24-12-15-10-16(23)5-6-19(15)26/h3-12,26H,1-2H3/b24-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.842 g/mol  logS: -7.52193  SlogP: 5.92142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026273  Sterimol/B1: 3.53502  Sterimol/B2: 3.8146  Sterimol/B3: 5.86117
  Sterimol/B4: 7.56968  Sterimol/L: 18.6347 
 
 Surface and Volume Properties
  Accessible surface: 680.104  Positive charged surface: 404.322  Negative charged surface: 275.782  Volume: 360.25
  Hydrophobic surface: 587.467  Hydrophilic surface: 92.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.