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CHEMDIV-ZINC04786471

 MMsINC code: MMs00953344
Type: Neutral
Formula: C24H18Cl2N4O
SMILES:   Clc1ccccc1C1n2c3c(nc2NC(C)=C1C(=O)Nc1ccc(Cl)cc1)cccc3
InChI:   InChI=1/C24H18Cl2N4O/c1-14-21(23(31)28-16-12-10-15(25)11-13-16)22(17-6-2-3-7-18(17)26)30-20-9-5-4-8-19(20)29-24(30)27-14/h2-13,22H,1H3,(H,27,29)(H,28,31)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.341 g/mol  logS: -8.06686  SlogP: 6.3662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144249  Sterimol/B1: 2.50049  Sterimol/B2: 4.45894  Sterimol/B3: 4.96174
  Sterimol/B4: 9.13622  Sterimol/L: 18.5669 
 
 Surface and Volume Properties
  Accessible surface: 661.125  Positive charged surface: 298.714  Negative charged surface: 362.411  Volume: 397.375
  Hydrophobic surface: 579.083  Hydrophilic surface: 82.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.