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CHEMBLOCK-ZINC04717972

 MMsINC code: MMs00572830
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(c1ccc(cc1OC)C1NCCc2c1[nH]c1c2cc(OC)cc1)C1CCCC1
InChI:   InChI=1/C24H28N2O3/c1-27-17-8-9-20-19(14-17)18-11-12-25-23(24(18)26-20)15-7-10-21(22(13-15)28-2)29-16-5-3-4-6-16/h7-10,13-14,16,23,25-26H,3-6,11-12H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.62703  SlogP: 4.83707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149558  Sterimol/B1: 2.27978  Sterimol/B2: 5.14887  Sterimol/B3: 5.30215
  Sterimol/B4: 8.54518  Sterimol/L: 18.5599 
 
 Surface and Volume Properties
  Accessible surface: 694.77  Positive charged surface: 532.972  Negative charged surface: 155.846  Volume: 388.5
  Hydrophobic surface: 639.743  Hydrophilic surface: 55.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00572831
CHEMBLOCK-ZINC04717972