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ASINEX-ZINC02459140

 MMsINC code: MMs00271836
Type: Neutral
Formula: C20H27N3O
SMILES:   OC(CNCCCN(C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C20H27N3O/c1-22(2)13-7-12-21-14-16(24)15-23-19-10-5-3-8-17(19)18-9-4-6-11-20(18)23/h3-6,8-11,16,21,24H,7,12-15H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.07953  SlogP: 2.9631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400203  Sterimol/B1: 2.28206  Sterimol/B2: 4.83149  Sterimol/B3: 4.84356
  Sterimol/B4: 7.0715  Sterimol/L: 18.4273 
 
 Surface and Volume Properties
  Accessible surface: 626.015  Positive charged surface: 455.332  Negative charged surface: 160.539  Volume: 347
  Hydrophobic surface: 581.625  Hydrophilic surface: 44.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00271837
ASINEX-ZINC02459140