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CHEMBLOCK-ZINC04632150

 MMsINC code: MMs00567243
Type: Neutral
Formula: C24H19ClN4O
SMILES:   Clc1ccccc1C1n2c3c(nc2NC(C)=C1C(=O)Nc1ccccc1)cccc3
InChI:   InChI=1/C24H19ClN4O/c1-15-21(23(30)27-16-9-3-2-4-10-16)22(17-11-5-6-12-18(17)25)29-20-14-8-7-13-19(20)28-24(29)26-15/h2-14,22H,1H3,(H,26,28)(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.896 g/mol  logS: -7.33257  SlogP: 5.7128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145366  Sterimol/B1: 2.50271  Sterimol/B2: 4.4988  Sterimol/B3: 4.94323
  Sterimol/B4: 9.13388  Sterimol/L: 17.4037 
 
 Surface and Volume Properties
  Accessible surface: 636.581  Positive charged surface: 320.945  Negative charged surface: 315.636  Volume: 382.875
  Hydrophobic surface: 554.539  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.