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PUBCHEM-ZINC05961436

 MMsINC code: MMs03462311
Type: Neutral
Formula: C20H26N4O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C20H26N4O4/c1-12(20(27)28)23-18(25)13-6-8-24(9-7-13)19(26)16(21)10-14-11-22-17-5-3-2-4-15(14)17/h2-5,11-13,16,22H,6-10,21H2,1H3,(H,23,25)(H,27,28)/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -2.27223  SlogP: 0.86557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432107  Sterimol/B1: 2.96548  Sterimol/B2: 4.04936  Sterimol/B3: 5.17179
  Sterimol/B4: 5.94894  Sterimol/L: 19.0344 
 
 Surface and Volume Properties
  Accessible surface: 656.124  Positive charged surface: 434.152  Negative charged surface: 217.601  Volume: 368.625
  Hydrophobic surface: 398.532  Hydrophilic surface: 257.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.