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MAYBRIDGE-ZINC04301015

 MMsINC code: MMs02164210
Type: Neutral
Formula: C18H21N3O3
SMILES:   O1CCN(CC1)Cc1cc(N=Nc2ccc(OC)cc2)ccc1O
InChI:   InChI=1/C18H21N3O3/c1-23-17-5-2-15(3-6-17)19-20-16-4-7-18(22)14(12-16)13-21-8-10-24-11-9-21/h2-7,12,22H,8-11,13H2,1H3/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -3.12904  SlogP: 3.9148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421033  Sterimol/B1: 2.16882  Sterimol/B2: 3.22049  Sterimol/B3: 4.11247
  Sterimol/B4: 7.60797  Sterimol/L: 18.6709 
 
 Surface and Volume Properties
  Accessible surface: 603.84  Positive charged surface: 437.911  Negative charged surface: 165.929  Volume: 318.375
  Hydrophobic surface: 534.822  Hydrophilic surface: 69.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02164211
MAYBRIDGE-ZINC04301015