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PUBCHEM-ZINC06379757

 MMsINC code: MMs03693100
Type: Neutral
Formula: C21H24N4O4
SMILES:   o1cc(nc1C1CCCNC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C21H24N4O4/c1-28-21(27)17(9-14-11-23-16-7-3-2-6-15(14)16)24-19(26)18-12-29-20(25-18)13-5-4-8-22-10-13/h2-3,6-7,11-13,17,22-23H,4-5,8-10H2,1H3,(H,24,26)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -3.08663  SlogP: 2.13697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822128  Sterimol/B1: 2.21481  Sterimol/B2: 2.87685  Sterimol/B3: 5.49407
  Sterimol/B4: 10.6827  Sterimol/L: 16.8365 
 
 Surface and Volume Properties
  Accessible surface: 660.064  Positive charged surface: 460.847  Negative charged surface: 196.672  Volume: 375.375
  Hydrophobic surface: 505.958  Hydrophilic surface: 154.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03693101
PUBCHEM-ZINC06379757