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NCID-ZINC01631689

 MMsINC code: MMs02276548
Type: Neutral
Formula: C26H26N4O
SMILES:   Oc1ccc(Nc2c3c(nc4c2[nH]c2c4cccc2)cccc3)cc1CN(CC)CC
InChI:   InChI=1/C26H26N4O/c1-3-30(4-2)16-17-15-18(13-14-23(17)31)27-24-19-9-5-7-11-21(19)28-25-20-10-6-8-12-22(20)29-26(24)25/h5-15,29,31H,3-4,16H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -5.86304  SlogP: 6.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727758  Sterimol/B1: 3.88626  Sterimol/B2: 4.97154  Sterimol/B3: 5.82177
  Sterimol/B4: 7.50219  Sterimol/L: 19.0387 
 
 Surface and Volume Properties
  Accessible surface: 694.688  Positive charged surface: 438.343  Negative charged surface: 247.907  Volume: 411.625
  Hydrophobic surface: 558.831  Hydrophilic surface: 135.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02276549
NCID-ZINC01631689