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PUBCHEM-ZINC00738746

 MMsINC code: MMs02734779
Type: Neutral
Formula: C28H23ClN4O4
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2cc3c(cc
2)cccc3)cc1
InChI:   InChI=1/C28H23ClN4O4/c29-25-12-7-21(18-26(25)33(36)37)27(34)30-23-8-10-24(11-9-23)31-13-15-32(16-14-31)28(35)22-6-5-19-3-1-2-4-20(19)17-22/h1-12,17-18H,13-16H2,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.969 g/mol  logS: -8.668  SlogP: 5.6161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323375  Sterimol/B1: 2.5376  Sterimol/B2: 3.93979  Sterimol/B3: 4.36766
  Sterimol/B4: 9.10178  Sterimol/L: 22.963 
 
 Surface and Volume Properties
  Accessible surface: 793.075  Positive charged surface: 391.756  Negative charged surface: 390.741  Volume: 455.75
  Hydrophobic surface: 638.232  Hydrophilic surface: 154.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.