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ASINEX-ZINC00355314

 MMsINC code: MMs00123403
Type: Neutral
Formula: C21H26N2O
SMILES:   O=C(N1CCN(CC1)C1CCCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H26N2O/c24-21(20-12-6-8-17-7-4-5-11-19(17)20)23-15-13-22(14-16-23)18-9-2-1-3-10-18/h4-8,11-12,18H,1-3,9-10,13-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -4.82077  SlogP: 3.9303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161362  Sterimol/B1: 2.37096  Sterimol/B2: 4.16085  Sterimol/B3: 4.77709
  Sterimol/B4: 6.76693  Sterimol/L: 14.9448 
 
 Surface and Volume Properties
  Accessible surface: 579.98  Positive charged surface: 403.751  Negative charged surface: 166.182  Volume: 333.75
  Hydrophobic surface: 551.217  Hydrophilic surface: 28.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00123404
ASINEX-ZINC00355314