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PEAKDALE-ZINC04229052

 MMsINC code: MMs02615811
Type: Neutral
Formula: C27H26N4O
SMILES:   O=C(NC1CCN(CC1)Cc1ccccc1)c1nc2c(cc1)cncc2-c1ccccc1
InChI:   InChI=1/C27H26N4O/c32-27(29-23-13-15-31(16-14-23)19-20-7-3-1-4-8-20)25-12-11-22-17-28-18-24(26(22)30-25)21-9-5-2-6-10-21/h1-12,17-18,23H,13-16,19H2,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.532 g/mol  logS: -5.65888  SlogP: 4.9576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838921  Sterimol/B1: 2.41096  Sterimol/B2: 6.00893  Sterimol/B3: 6.1849
  Sterimol/B4: 6.72715  Sterimol/L: 18.273 
 
 Surface and Volume Properties
  Accessible surface: 723.384  Positive charged surface: 473.229  Negative charged surface: 240.594  Volume: 422.25
  Hydrophobic surface: 652.552  Hydrophilic surface: 70.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs02615812
PEAKDALE-ZINC04229052