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VITASM-ZINC03905310

 MMsINC code: MMs03952058
Type: Neutral
Formula: C20H15N3
SMILES:   [nH]1c2c(c3cc(ccc13)C)ccc1c2[nH]nc1-c1ccccc1
InChI:   InChI=1/C20H15N3/c1-12-7-10-17-16(11-12)14-8-9-15-18(13-5-3-2-4-6-13)22-23-20(15)19(14)21-17/h2-11,21H,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.361 g/mol  logS: -6.67328  SlogP: 5.17282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011743  Sterimol/B1: 2.44657  Sterimol/B2: 2.53435  Sterimol/B3: 2.95047
  Sterimol/B4: 6.5278  Sterimol/L: 17.4147 
 
 Surface and Volume Properties
  Accessible surface: 545.811  Positive charged surface: 287.88  Negative charged surface: 240.495  Volume: 294
  Hydrophobic surface: 469.392  Hydrophilic surface: 76.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.