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SIAL-ZINC04566465

 MMsINC code: MMs03923422
Type: Neutral
Formula: C20H22N4O4
SMILES:   Oc1ccccc1\C=N\C(CCCNC(\N=C\c1ccccc1O)=N)C(O)=O
InChI:   InChI=1/C20H22N4O4/c21-20(24-13-15-7-2-4-10-18(15)26)22-11-5-8-16(19(27)28)23-12-14-6-1-3-9-17(14)25/h1-4,6-7,9-10,12-13,16,25-26H,5,8,11H2,(H2,21,22)(H,27,28)/b23-12+,24-13+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.42 g/mol  logS: -3.48575  SlogP: 2.39357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503186  Sterimol/B1: 2.52489  Sterimol/B2: 3.11305  Sterimol/B3: 4.70515
  Sterimol/B4: 10.1439  Sterimol/L: 18.0956 
 
 Surface and Volume Properties
  Accessible surface: 707.392  Positive charged surface: 455.985  Negative charged surface: 251.407  Volume: 364.75
  Hydrophobic surface: 451.756  Hydrophilic surface: 255.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03923423
SIAL-ZINC04566465