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ASINEX-ZINC04861782

 MMsINC code: MMs00388440
Type: Neutral
Formula: C26H26N4O
SMILES:   O=C(Nc1ccccc1-c1ccccc1)CN1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H26N4O/c31-25(27-22-11-5-4-10-21(22)19-8-2-1-3-9-19)18-30-16-14-20(15-17-30)26-28-23-12-6-7-13-24(23)29-26/h1-13,20H,14-18H2,(H,27,31)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -6.41907  SlogP: 5.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309439  Sterimol/B1: 2.48587  Sterimol/B2: 2.52206  Sterimol/B3: 4.68482
  Sterimol/B4: 8.98926  Sterimol/L: 21.4636 
 
 Surface and Volume Properties
  Accessible surface: 718.905  Positive charged surface: 449.938  Negative charged surface: 265.01  Volume: 411.25
  Hydrophobic surface: 652.875  Hydrophilic surface: 66.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00388441
ASINEX-ZINC04861782