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CHEMDIV-ZINC06795462

 MMsINC code: MMs01025101
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NC2CCC(CC2)C)C(=C1)C
InChI:   InChI=1/C22H28N4O2/c1-4-18(22(28)23-16-11-9-14(2)10-12-16)26-19-8-6-5-7-17(19)21-24-20(27)13-15(3)25(21)26/h5-8,13-14,16,18H,4,9-12H2,1-3H3,(H,23,28)/t14-,16+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -5.27381  SlogP: 3.3877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15567  Sterimol/B1: 2.54264  Sterimol/B2: 5.00023  Sterimol/B3: 6.80447
  Sterimol/B4: 6.81712  Sterimol/L: 15.3069 
 
 Surface and Volume Properties
  Accessible surface: 631.329  Positive charged surface: 398.834  Negative charged surface: 232.495  Volume: 376.75
  Hydrophobic surface: 500.214  Hydrophilic surface: 131.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.