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IBS-ZINC02348823

 MMsINC code: MMs01839696
Type: Neutral
Formula: C27H20N4
SMILES:   [nH]1c2c(c3c(nc(cc3-c3ccc(N)cc3)-c3cc(N)ccc3)cc2)c2c1cccc2
InChI:   InChI=1/C27H20N4/c28-18-10-8-16(9-11-18)21-15-25(17-4-3-5-19(29)14-17)31-24-13-12-23-26(27(21)24)20-6-1-2-7-22(20)30-23/h1-15,30H,28-29H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.485 g/mol  logS: -8.37332  SlogP: 6.3677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611001  Sterimol/B1: 2.097  Sterimol/B2: 5.75117  Sterimol/B3: 6.06954
  Sterimol/B4: 6.24994  Sterimol/L: 17.3429 
 
 Surface and Volume Properties
  Accessible surface: 646.843  Positive charged surface: 384.246  Negative charged surface: 245.583  Volume: 391.375
  Hydrophobic surface: 483.047  Hydrophilic surface: 163.796
 
 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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Ions/Tautomers related molecules: no related molecules available.