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PUBCHEM-ZINC02259353

 MMsINC code: MMs02884933
Type: Neutral
Formula: C26H26N4O
SMILES:   O1c2c(C3N(NC(=C3)c3cccnc3)C13CCN(CC3)Cc1ccccc1)cccc2
InChI:   InChI=1/C26H26N4O/c1-2-7-20(8-3-1)19-29-15-12-26(13-16-29)30-24(22-10-4-5-11-25(22)31-26)17-23(28-30)21-9-6-14-27-18-21/h1-11,14,17-18,24,28H,12-13,15-16,19H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -4.42  SlogP: 4.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116609  Sterimol/B1: 2.32497  Sterimol/B2: 4.48829  Sterimol/B3: 6.53827
  Sterimol/B4: 9.32732  Sterimol/L: 17.3309 
 
 Surface and Volume Properties
  Accessible surface: 690.373  Positive charged surface: 454.594  Negative charged surface: 235.78  Volume: 406.5
  Hydrophobic surface: 645.953  Hydrophilic surface: 44.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02884934
PUBCHEM-ZINC02259353