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ASINEX-ZINC01040903

 MMsINC code: MMs00228095
Type: Neutral
Formula: C22H23NO
SMILES:   Oc1ccc2c(cccc2)c1C(N1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H23NO/c24-20-14-13-17-9-5-6-12-19(17)21(20)22(18-10-3-1-4-11-18)23-15-7-2-8-16-23/h1,3-6,9-14,22,24H,2,7-8,15-16H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.432 g/mol  logS: -5.29431  SlogP: 5.2162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303601  Sterimol/B1: 2.52305  Sterimol/B2: 4.68974  Sterimol/B3: 4.93986
  Sterimol/B4: 9.71871  Sterimol/L: 13.3529 
 
 Surface and Volume Properties
  Accessible surface: 547.791  Positive charged surface: 351.498  Negative charged surface: 189.675  Volume: 327.5
  Hydrophobic surface: 527.805  Hydrophilic surface: 19.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00228096
ASINEX-ZINC01040903