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CHEMDIV-ZINC06797527

 MMsINC code: MMs01026023
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C22H22N4O2/c1-2-16-7-3-8-17(15-16)24-20(27)11-6-14-26-21-18(9-4-12-23-21)25-13-5-10-19(25)22(26)28/h3-5,7-10,12-13,15H,2,6,11,14H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.03977  SlogP: 3.81377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511404  Sterimol/B1: 3.57874  Sterimol/B2: 4.19031  Sterimol/B3: 5.33732
  Sterimol/B4: 5.42331  Sterimol/L: 20.1205 
 
 Surface and Volume Properties
  Accessible surface: 661.716  Positive charged surface: 415.734  Negative charged surface: 245.982  Volume: 365
  Hydrophobic surface: 529.297  Hydrophilic surface: 132.419
 
 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.