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NANOSIN-ZINC03109172

 MMsINC code: MMs02202729
Type: Neutral
Formula: C29H20ClN3O5
SMILES:   Clc1cc(Oc2cc(NC(=O)c3cc(nc4c3cccc4)-c3ccc(OC)cc3)cc([N+](=O)
[O-])c2)ccc1
InChI:   InChI=1/C29H20ClN3O5/c1-37-22-11-9-18(10-12-22)28-17-26(25-7-2-3-8-27(25)32-28)29(34)31-20-14-21(33(35)36)16-24(15-20)38-23-6-4-5-19(30)13-23/h2-17H,1H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.948 g/mol  logS: -9.6962  SlogP: 7.5166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958568  Sterimol/B1: 2.31002  Sterimol/B2: 3.92155  Sterimol/B3: 5.95508
  Sterimol/B4: 12.8724  Sterimol/L: 18.3132 
 
 Surface and Volume Properties
  Accessible surface: 812.774  Positive charged surface: 389.801  Negative charged surface: 413.062  Volume: 466.25
  Hydrophobic surface: 673.338  Hydrophilic surface: 139.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.