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CHEMDIV-ZINC06797513

 MMsINC code: MMs01026009
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C22H22N4O2/c1-15-12-16(2)14-17(13-15)24-20(27)8-5-11-26-21-18(6-3-9-23-21)25-10-4-7-19(25)22(26)28/h3-4,6-7,9-10,12-14H,5,8,11H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -3.99847  SlogP: 3.86824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677892  Sterimol/B1: 3.72756  Sterimol/B2: 4.08849  Sterimol/B3: 4.43772
  Sterimol/B4: 6.37362  Sterimol/L: 18.6555 
 
 Surface and Volume Properties
  Accessible surface: 665.465  Positive charged surface: 412.596  Negative charged surface: 252.869  Volume: 364.75
  Hydrophobic surface: 557.245  Hydrophilic surface: 108.22
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.