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ASINEX-ZINC05019868

 MMsINC code: MMs00437964
Type: Neutral
Formula: C22H30N2O3
SMILES:   O1CCN(CC1)CCNCc1cc(OC)c(OCc2ccc(cc2)C)cc1
InChI:   InChI=1/C22H30N2O3/c1-18-3-5-19(6-4-18)17-27-21-8-7-20(15-22(21)25-2)16-23-9-10-24-11-13-26-14-12-24/h3-8,15,23H,9-14,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -3.65733  SlogP: 3.53722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438385  Sterimol/B1: 3.08486  Sterimol/B2: 3.09593  Sterimol/B3: 4.6722
  Sterimol/B4: 6.61011  Sterimol/L: 22.5585 
 
 Surface and Volume Properties
  Accessible surface: 730.251  Positive charged surface: 561.28  Negative charged surface: 168.971  Volume: 382.5
  Hydrophobic surface: 677.619  Hydrophilic surface: 52.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00437965
ASINEX-ZINC05019868