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PUBCHEM-ZINC04608498

 MMsINC code: MMs03141212
Type: Neutral
Formula: C24H17N3
SMILES:   n1c2c(ccc1N\N=C\c1c3c(cc4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C24H17N3/c1-4-10-20-18(8-1)15-19-9-2-5-11-21(19)22(20)16-25-27-24-14-13-17-7-3-6-12-23(17)26-24/h1-16H,(H,26,27)/b25-16+

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Potential Energy
Epot(MMFF94)=139.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.421 g/mol  logS: -7.66247  SlogP: 5.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0010817  Sterimol/B1: 2.13871  Sterimol/B2: 2.45881  Sterimol/B3: 5.37941
  Sterimol/B4: 6.01725  Sterimol/L: 17.9491 
 
 Surface and Volume Properties
  Accessible surface: 585.438  Positive charged surface: 297.621  Negative charged surface: 264.717  Volume: 346.5
  Hydrophobic surface: 526.663  Hydrophilic surface: 58.775
 
 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.