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ENAMINE-ZINC03164131

 MMsINC code: MMs01291962
Type: Tautomer
Formula: C30H26N6
SMILES:   n1nc(N\N=C/C=2CC(=CN(C=2)Cc2ccccc2)C#N)c2c(cccc2)c1-c1cc(C)c
(cc1)C
InChI:   InChI=1/C30H26N6/c1-21-12-13-26(14-22(21)2)29-27-10-6-7-11-28(27)30(35-33-29)34-32-17-25-15-24(16-31)19-36(20-25)18-23-8-4-3-5-9-23/h3-14,17,19-20H,15,18H2,1-2H3,(H,34,35)/b32-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.58 g/mol  logS: -8.14409  SlogP: 6.77502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337011  Sterimol/B1: 3.53053  Sterimol/B2: 4.40413  Sterimol/B3: 4.72502
  Sterimol/B4: 6.12419  Sterimol/L: 22.9515 
 
 Surface and Volume Properties
  Accessible surface: 812.521  Positive charged surface: 438.803  Negative charged surface: 360.619  Volume: 471.75
  Hydrophobic surface: 639.392  Hydrophilic surface: 173.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01291961
ENAMINE-ZINC03164131