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ASINEX-ZINC05019966

 MMsINC code: MMs00438024
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(CC)c1c(cccc1OC)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H24N2O2/c1-3-24-20-16(7-6-10-19(20)23-2)13-21-12-11-15-14-22-18-9-5-4-8-17(15)18/h4-10,14,21-22H,3,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.67262  SlogP: 4.17387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444983  Sterimol/B1: 2.19824  Sterimol/B2: 2.74745  Sterimol/B3: 4.10238
  Sterimol/B4: 8.11672  Sterimol/L: 17.6223 
 
 Surface and Volume Properties
  Accessible surface: 624.86  Positive charged surface: 428.709  Negative charged surface: 191.143  Volume: 337.625
  Hydrophobic surface: 528.002  Hydrophilic surface: 96.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00438025
ASINEX-ZINC05019966