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CHEMBLOCK-ZINC00034183

 MMsINC code: MMs00486531
Type: Tautomer
Formula: C21H24N4
SMILES:   n1c2c(cccc2)c(Nc2ccc(N3CCN(CC3)CC)cc2)cc1
InChI:   InChI=1/C21H24N4/c1-2-24-13-15-25(16-14-24)18-9-7-17(8-10-18)23-21-11-12-22-20-6-4-3-5-19(20)21/h3-12H,2,13-16H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -3.89509  SlogP: 4.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237467  Sterimol/B1: 2.54017  Sterimol/B2: 3.42162  Sterimol/B3: 4.1316
  Sterimol/B4: 5.39898  Sterimol/L: 20.4031 
 
 Surface and Volume Properties
  Accessible surface: 612.108  Positive charged surface: 434.112  Negative charged surface: 172.044  Volume: 341.125
  Hydrophobic surface: 543.129  Hydrophilic surface: 68.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00486530
CHEMBLOCK-ZINC00034183