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PUBCHEM-ZINC05580364

 MMsINC code: MMs03313217
Type: Neutral
Formula: C25H26N4O2
SMILES:   O1Cc2nc(COc3c(\C=N\CCNCC\N=C\c4c1cccc4)cccc3)ccc2
InChI:   InChI=1/C25H26N4O2/c1-3-10-24-20(6-1)16-27-14-12-26-13-15-28-17-21-7-2-4-11-25(21)31-19-23-9-5-8-22(29-23)18-30-24/h1-11,16-17,26H,12-15,18-19H2/b27-16+,28-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -4.18668  SlogP: 4.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427439  Sterimol/B1: 2.52643  Sterimol/B2: 4.15355  Sterimol/B3: 6.21061
  Sterimol/B4: 7.07456  Sterimol/L: 18.0178 
 
 Surface and Volume Properties
  Accessible surface: 686.727  Positive charged surface: 473.956  Negative charged surface: 212.77  Volume: 415.625
  Hydrophobic surface: 610.76  Hydrophilic surface: 75.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03313218
PUBCHEM-ZINC05580364