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SPECS-ZINC04646441

 MMsINC code: MMs03940300
Type: Neutral
Formula: C23H19N3
SMILES:   n1c2c(cccc2N\N=C(\C)/c2c3c4c(CCc4ccc3)cc2)ccc1
InChI:   InChI=1/C23H19N3/c1-15(25-26-21-9-3-6-18-7-4-14-24-23(18)21)19-13-12-17-11-10-16-5-2-8-20(19)22(16)17/h2-9,12-14,26H,10-11H2,1H3/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.426 g/mol  logS: -6.62529  SlogP: 5.32264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0058545  Sterimol/B1: 2.11594  Sterimol/B2: 2.38203  Sterimol/B3: 2.51227
  Sterimol/B4: 8.09637  Sterimol/L: 17.4197 
 
 Surface and Volume Properties
  Accessible surface: 589.057  Positive charged surface: 346.552  Negative charged surface: 226.689  Volume: 338.625
  Hydrophobic surface: 557.202  Hydrophilic surface: 31.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.