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CHEMBLOCK-ZINC01427747

 MMsINC code: MMs00521988
Type: Neutral
Formula: C24H21ClN4O
SMILES:   Clc1ccccc1C(=O)Nc1cc2nc3n(CCN(C3)Cc3ccccc3)c2cc1
InChI:   InChI=1/C24H21ClN4O/c25-20-9-5-4-8-19(20)24(30)26-18-10-11-22-21(14-18)27-23-16-28(12-13-29(22)23)15-17-6-2-1-3-7-17/h1-11,14H,12-13,15-16H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.912 g/mol  logS: -6.02288  SlogP: 5.757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295798  Sterimol/B1: 2.48765  Sterimol/B2: 3.38719  Sterimol/B3: 4.15854
  Sterimol/B4: 8.31199  Sterimol/L: 20.007 
 
 Surface and Volume Properties
  Accessible surface: 688.78  Positive charged surface: 395.189  Negative charged surface: 293.59  Volume: 392.125
  Hydrophobic surface: 625.658  Hydrophilic surface: 63.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00521989
CHEMBLOCK-ZINC01427747