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IBS-ZINC02220655

 MMsINC code: MMs01807038
Type: Neutral
Formula: C28H26N4O
SMILES:   OCCCN1C=Nc2n(Cc3ccccc3)c(c(c2C1=N)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H26N4O/c29-27-25-24(22-13-6-2-7-14-22)26(23-15-8-3-9-16-23)32(19-21-11-4-1-5-12-21)28(25)30-20-31(27)17-10-18-33/h1-9,11-16,20,29,33H,10,17-19H2/b29-27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.543 g/mol  logS: -7.41968  SlogP: 5.81997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122664  Sterimol/B1: 2.45533  Sterimol/B2: 2.4866  Sterimol/B3: 5.98001
  Sterimol/B4: 12.2483  Sterimol/L: 18.0634 
 
 Surface and Volume Properties
  Accessible surface: 721.449  Positive charged surface: 468.418  Negative charged surface: 253.031  Volume: 439.625
  Hydrophobic surface: 599.832  Hydrophilic surface: 121.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.