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IBS-ZINC04674579

 MMsINC code: MMs01888327
Type: Tautomer
Formula: C26H26N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CC=C)=C2Nc1ccc(cc1)CCCC
InChI:   InChI=1/C26H26N4/c1-4-6-10-19-13-15-20(16-14-19)28-25-21(9-5-2)18(3)22(17-27)26-29-23-11-7-8-12-24(23)30(25)26/h5,7-8,11-16,28H,2,4,6,9-10H2,1,3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.522 g/mol  logS: -8.12834  SlogP: 6.54635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128766  Sterimol/B1: 3.89832  Sterimol/B2: 3.97794  Sterimol/B3: 5.67441
  Sterimol/B4: 9.57389  Sterimol/L: 17.4192 
 
 Surface and Volume Properties
  Accessible surface: 695.312  Positive charged surface: 429.79  Negative charged surface: 265.522  Volume: 407.875
  Hydrophobic surface: 530.784  Hydrophilic surface: 164.528
 
 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: 1
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Parent related molecule:


MMs01888326
IBS-ZINC04674579