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PUBCHEM-ZINC03872719

 MMsINC code: MMs03081427
Type: Neutral
Formula: C20H28N4O4
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC)C(CC(C)C)CC(=O)NO
InChI:   InChI=1/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.468 g/mol  logS: -3.64817  SlogP: 1.49897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179553  Sterimol/B1: 3.61656  Sterimol/B2: 4.49685  Sterimol/B3: 4.62301
  Sterimol/B4: 8.80328  Sterimol/L: 14.8512 
 
 Surface and Volume Properties
  Accessible surface: 671.292  Positive charged surface: 452.921  Negative charged surface: 214.741  Volume: 376.625
  Hydrophobic surface: 432.297  Hydrophilic surface: 238.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.