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PEAKDALE-ZINC04228438

 MMsINC code: MMs02615674
Type: Neutral
Formula: C24H29N5O2
SMILES:   O1CCN(CC1)CCCNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(OC)cc1)C
InChI:   InChI=1/C24H29N5O2/c1-18-27-23(15-24(28-18)26-8-3-9-29-10-12-31-13-11-29)21-14-20(16-25-17-21)19-4-6-22(30-2)7-5-19/h4-7,14-17H,3,8-13H2,1-2H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -4.39269  SlogP: 3.65682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106695  Sterimol/B1: 2.17627  Sterimol/B2: 2.71549  Sterimol/B3: 3.515
  Sterimol/B4: 9.49156  Sterimol/L: 24.0639 
 
 Surface and Volume Properties
  Accessible surface: 761.734  Positive charged surface: 577.056  Negative charged surface: 168.465  Volume: 418.625
  Hydrophobic surface: 652.956  Hydrophilic surface: 108.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02615675
PEAKDALE-ZINC04228438