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CHEMBLOCK-ZINC04629491

 MMsINC code: MMs00567009
Type: Neutral
Formula: C22H28N4O2
SMILES:   O1CCN(CC1)Cc1nc2cc(NCc3ccc(OCC)cc3)ccc2n1C
InChI:   InChI=1/C22H28N4O2/c1-3-28-19-7-4-17(5-8-19)15-23-18-6-9-21-20(14-18)24-22(25(21)2)16-26-10-12-27-13-11-26/h4-9,14,23H,3,10-13,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -3.63529  SlogP: 4.3083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365739  Sterimol/B1: 3.05432  Sterimol/B2: 3.87877  Sterimol/B3: 4.30933
  Sterimol/B4: 6.47712  Sterimol/L: 22.2609 
 
 Surface and Volume Properties
  Accessible surface: 697.971  Positive charged surface: 518.065  Negative charged surface: 179.906  Volume: 383.375
  Hydrophobic surface: 602.477  Hydrophilic surface: 95.494
 
 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


MMs00567010
CHEMBLOCK-ZINC04629491