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PUBCHEM-ZINC02047594

 MMsINC code: MMs02865474
Type: Neutral
Formula: C20H21N3O2
SMILES:   O(c1cccc(-c2[nH]c3c(c2)cc(cc3)C(N)=N)c1O)C1CCCC1
InChI:   InChI=1/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -5.16719  SlogP: 4.14597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249737  Sterimol/B1: 2.097  Sterimol/B2: 2.45894  Sterimol/B3: 4.53246
  Sterimol/B4: 6.58259  Sterimol/L: 19.743 
 
 Surface and Volume Properties
  Accessible surface: 609.903  Positive charged surface: 384.624  Negative charged surface: 219.054  Volume: 329.25
  Hydrophobic surface: 440.142  Hydrophilic surface: 169.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02865475
PUBCHEM-ZINC02047594