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ASINEX-ZINC02866146

 MMsINC code: MMs00279812
Type: Neutral
Formula: C21H28N2O2
SMILES:   O1CCN(CC1)CCCNCc1c2c(ccc1OCC=C)cccc2
InChI:   InChI=1/C21H28N2O2/c1-2-14-25-21-9-8-18-6-3-4-7-19(18)20(21)17-22-10-5-11-23-12-15-24-16-13-23/h2-4,6-9,22H,1,5,10-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.94101  SlogP: 3.4829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604347  Sterimol/B1: 2.44045  Sterimol/B2: 3.34739  Sterimol/B3: 4.08908
  Sterimol/B4: 12.0916  Sterimol/L: 16.7788 
 
 Surface and Volume Properties
  Accessible surface: 665.739  Positive charged surface: 483.265  Negative charged surface: 172.939  Volume: 358.875
  Hydrophobic surface: 572.159  Hydrophilic surface: 93.58
 
 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: 1
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Ions/Tautomers related molecules


MMs00279813
ASINEX-ZINC02866146