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PUBCHEM-ZINC04282958

 MMsINC code: MMs03111196
Type: Neutral
Formula: C25H20ClN5O2
SMILES:   Clc1ccc(cc1)C(=O)NCC(=O)N\N=C\c1cn(nc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H20ClN5O2/c26-21-13-11-19(12-14-21)25(33)27-16-23(32)29-28-15-20-17-31(22-9-5-2-6-10-22)30-24(20)18-7-3-1-4-8-18/h1-15,17H,16H2,(H,27,33)(H,29,32)/b28-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.921 g/mol  logS: -6.9941  SlogP: 4.0728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00848956  Sterimol/B1: 2.62451  Sterimol/B2: 2.95047  Sterimol/B3: 3.1148
  Sterimol/B4: 7.97557  Sterimol/L: 24.0758 
 
 Surface and Volume Properties
  Accessible surface: 764.218  Positive charged surface: 393.355  Negative charged surface: 370.863  Volume: 424.875
  Hydrophobic surface: 630.125  Hydrophilic surface: 134.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.