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CHEMDIV-ZINC06795516

 MMsINC code: MMs01025129
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NC2CCCCC2C)C(=C1)C
InChI:   InChI=1/C22H28N4O2/c1-4-18(22(28)23-17-11-7-5-9-14(17)2)26-19-12-8-6-10-16(19)21-24-20(27)13-15(3)25(21)26/h6,8,10,12-14,17-18H,4-5,7,9,11H2,1-3H3,(H,23,28)/t14-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.96036  SlogP: 3.3877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156608  Sterimol/B1: 2.52311  Sterimol/B2: 4.72207  Sterimol/B3: 6.9848
  Sterimol/B4: 7.15349  Sterimol/L: 15.5553 
 
 Surface and Volume Properties
  Accessible surface: 618.773  Positive charged surface: 386.218  Negative charged surface: 232.555  Volume: 376.625
  Hydrophobic surface: 485.48  Hydrophilic surface: 133.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.