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CHEMDIV-ZINC04911744

 MMsINC code: MMs00965018
Type: Neutral
Formula: C23H28N4O2
SMILES:   O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C23H28N4O2/c1-4-27(5-2)15-14-24-23(28)18-16-22(25-19-11-7-6-10-17(18)19)26-20-12-8-9-13-21(20)29-3/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.65382  SlogP: 4.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301828  Sterimol/B1: 2.30513  Sterimol/B2: 3.98682  Sterimol/B3: 4.87016
  Sterimol/B4: 10.2177  Sterimol/L: 19.2117 
 
 Surface and Volume Properties
  Accessible surface: 715.935  Positive charged surface: 496.301  Negative charged surface: 214.287  Volume: 399.625
  Hydrophobic surface: 595.768  Hydrophilic surface: 120.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00965019
CHEMDIV-ZINC04911744