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NANOSIN-ZINC01514238

 MMsINC code: MMs02198119
Type: Neutral
Formula: C22H18ClN3O4
SMILES:   Clc1cc(NC(=O)N2CC(OC2c2ccccc2)c2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C22H18ClN3O4/c23-17-7-4-8-18(13-17)24-22(27)25-14-20(15-9-11-19(12-10-15)26(28)29)30-21(25)16-5-2-1-3-6-16/h1-13,20-21H,14H2,(H,24,27)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.856 g/mol  logS: -6.55473  SlogP: 5.7434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106057  Sterimol/B1: 2.58145  Sterimol/B2: 3.14951  Sterimol/B3: 5.02295
  Sterimol/B4: 9.4232  Sterimol/L: 18.2594 
 
 Surface and Volume Properties
  Accessible surface: 683.242  Positive charged surface: 312.496  Negative charged surface: 370.746  Volume: 374.75
  Hydrophobic surface: 564.542  Hydrophilic surface: 118.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.