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CHEMDIV-ZINC01447735

 MMsINC code: MMs00865973
Type: Neutral
Formula: C26H23N5O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCc2ncccc2)-c2ccccc2)cc1
InChI:   InChI=1/C26H23N5O/c1-2-32-22-13-11-21(12-14-22)31-17-23(19-8-4-3-5-9-19)24-25(29-18-30-26(24)31)28-16-20-10-6-7-15-27-20/h3-15,17-18H,2,16H2,1H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -7.10694  SlogP: 5.7597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368729  Sterimol/B1: 3.73451  Sterimol/B2: 3.74083  Sterimol/B3: 5.44866
  Sterimol/B4: 6.15194  Sterimol/L: 21.5295 
 
 Surface and Volume Properties
  Accessible surface: 714.912  Positive charged surface: 476.414  Negative charged surface: 233.575  Volume: 416.625
  Hydrophobic surface: 601.371  Hydrophilic surface: 113.541
 
 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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Ions/Tautomers related molecules: no related molecules available.