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MAYBRIDGE-ZINC00158240

 MMsINC code: MMs02143532
Type: Neutral
Formula: C20H15N3
SMILES:   n12c(-c3c(NC1c1nc4c(cc1)cccc4)cccc3)ccc2
InChI:   InChI=1/C20H15N3/c1-3-8-16-14(6-1)11-12-18(21-16)20-22-17-9-4-2-7-15(17)19-10-5-13-23(19)20/h1-13,20,22H/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.361 g/mol  logS: -4.45268  SlogP: 4.7712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276385  Sterimol/B1: 3.2603  Sterimol/B2: 3.92481  Sterimol/B3: 5.26201
  Sterimol/B4: 6.73526  Sterimol/L: 12.3919 
 
 Surface and Volume Properties
  Accessible surface: 524.068  Positive charged surface: 291.028  Negative charged surface: 227.504  Volume: 293.875
  Hydrophobic surface: 474.332  Hydrophilic surface: 49.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.