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ENAMINE-ZINC03263523

 MMsINC code: MMs01338141
Type: Neutral
Formula: C28H23ClN4O2
SMILES:   Clc1ccc(cc1)-c1nn(cc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCC=C)-c1ccc
cc1
InChI:   InChI=1/C28H23ClN4O2/c1-2-17-30-28(35)25(31-27(34)21-9-5-3-6-10-21)18-22-19-33(24-11-7-4-8-12-24)32-26(22)20-13-15-23(29)16-14-20/h2-16,18-19H,1,17H2,(H,30,35)(H,31,34)/b25-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.971 g/mol  logS: -7.82246  SlogP: 5.2658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498829  Sterimol/B1: 2.7793  Sterimol/B2: 4.07076  Sterimol/B3: 4.32331
  Sterimol/B4: 11.4717  Sterimol/L: 17.1423 
 
 Surface and Volume Properties
  Accessible surface: 763.501  Positive charged surface: 364.767  Negative charged surface: 398.733  Volume: 458.75
  Hydrophobic surface: 623.167  Hydrophilic surface: 140.334
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.