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ENAMINE-ZINC03348546

 MMsINC code: MMs01387974
Type: Neutral
Formula: C26H26N4O
SMILES:   O=C1N(C=Nc2c1cccc2)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H26N4O/c31-26-23-13-7-8-14-24(23)27-19-30(26)20-28-15-17-29(18-16-28)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,19,25H,15-18,20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -5.16766  SlogP: 4.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846682  Sterimol/B1: 2.38039  Sterimol/B2: 3.90712  Sterimol/B3: 4.02399
  Sterimol/B4: 9.01272  Sterimol/L: 18.4439 
 
 Surface and Volume Properties
  Accessible surface: 694.662  Positive charged surface: 450.689  Negative charged surface: 243.973  Volume: 411.75
  Hydrophobic surface: 626.612  Hydrophilic surface: 68.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01387975
ENAMINE-ZINC03348546