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NCID-ZINC01577014

 MMsINC code: MMs02235411
Type: Tautomer
Formula: C29H21N3
SMILES:   N(C(Nc1c2c(c3c(c1)cccc3)cccc2)=N)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C29H21N3/c30-29(31-27-17-19-9-1-3-11-21(19)23-13-5-7-15-25(23)27)32-28-18-20-10-2-4-12-22(20)24-14-6-8-16-26(24)28/h1-18H,(H3,30,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.508 g/mol  logS: -10.9643  SlogP: 7.75817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101769  Sterimol/B1: 2.49692  Sterimol/B2: 3.80155  Sterimol/B3: 5.53884
  Sterimol/B4: 9.04338  Sterimol/L: 17.8919 
 
 Surface and Volume Properties
  Accessible surface: 689.637  Positive charged surface: 345.794  Negative charged surface: 304.099  Volume: 408.5
  Hydrophobic surface: 635.709  Hydrophilic surface: 53.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02235410
NCID-ZINC01577014