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CHEMBLOCK-ZINC04593292

 MMsINC code: MMs00559788
Type: Neutral
Formula: C23H28N4O2
SMILES:   O(CC(=O)Nc1cc2nc(n(c2cc1)C)CN1CCCCC1)c1cc(ccc1)C
InChI:   InChI=1/C23H28N4O2/c1-17-7-6-8-19(13-17)29-16-23(28)24-18-9-10-21-20(14-18)25-22(26(21)2)15-27-11-4-3-5-12-27/h6-10,13-14H,3-5,11-12,15-16H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.67674  SlogP: 4.51072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295085  Sterimol/B1: 2.20703  Sterimol/B2: 3.95324  Sterimol/B3: 4.17658
  Sterimol/B4: 8.56809  Sterimol/L: 20.827 
 
 Surface and Volume Properties
  Accessible surface: 713.421  Positive charged surface: 503.435  Negative charged surface: 209.986  Volume: 393
  Hydrophobic surface: 625.294  Hydrophilic surface: 88.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00559789
CHEMBLOCK-ZINC04593292