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ASINEX-ZINC02087508

 MMsINC code: MMs00263610
Type: Neutral
Formula: C21H28N2O
SMILES:   O(CCC)c1ccccc1CCN1CCCCC1c1cccnc1
InChI:   InChI=1/C21H28N2O/c1-2-16-24-21-11-4-3-8-18(21)12-15-23-14-6-5-10-20(23)19-9-7-13-22-17-19/h3-4,7-9,11,13,17,20H,2,5-6,10,12,14-16H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -3.16107  SlogP: 4.73557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166546  Sterimol/B1: 2.61026  Sterimol/B2: 3.30785  Sterimol/B3: 5.97629
  Sterimol/B4: 9.06549  Sterimol/L: 14.1141 
 
 Surface and Volume Properties
  Accessible surface: 590.604  Positive charged surface: 431.945  Negative charged surface: 158.659  Volume: 348.875
  Hydrophobic surface: 561.551  Hydrophilic surface: 29.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00263611
ASINEX-ZINC02087508