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ASINEX-ZINC00048920

 MMsINC code: MMs00064535
Type: Neutral
Formula: C22H27N3O
SMILES:   O(CCN(Cc1[nH]c2c(n1)cccc2)C1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H27N3O/c1-3-9-18(10-4-1)25(15-16-26-19-11-5-2-6-12-19)17-22-23-20-13-7-8-14-21(20)24-22/h2,5-8,11-14,18H,1,3-4,9-10,15-17H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -4.82371  SlogP: 5.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171719  Sterimol/B1: 2.43003  Sterimol/B2: 3.58478  Sterimol/B3: 4.4904
  Sterimol/B4: 11.4513  Sterimol/L: 14.619 
 
 Surface and Volume Properties
  Accessible surface: 647.214  Positive charged surface: 432.808  Negative charged surface: 214.406  Volume: 362.25
  Hydrophobic surface: 607.872  Hydrophilic surface: 39.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00064536
ASINEX-ZINC00048920