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PUBCHEM-ZINC05746628

 MMsINC code: MMs03369150
Type: Neutral
Formula: C24H21N3
SMILES:   n1nn(c2c1cccc2)C=1CC(c2cc(ccc2C=1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H21N3/c1-16-7-10-18(11-8-16)22-15-20(14-19-12-9-17(2)13-21(19)22)27-24-6-4-3-5-23(24)25-26-27/h3-14,22H,15H2,1-2H3/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.453 g/mol  logS: -6.04603  SlogP: 5.58184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188005  Sterimol/B1: 2.13053  Sterimol/B2: 3.28304  Sterimol/B3: 5.12888
  Sterimol/B4: 9.35866  Sterimol/L: 16.1355 
 
 Surface and Volume Properties
  Accessible surface: 610.285  Positive charged surface: 340.278  Negative charged surface: 270.007  Volume: 354
  Hydrophobic surface: 555.927  Hydrophilic surface: 54.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.