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ASINEX-ZINC05045675

 MMsINC code: MMs00440352
Type: Neutral
Formula: C21H26N2O2
SMILES:   O(C)c1ccccc1CN1CCC(CC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H26N2O2/c1-25-20-10-6-5-9-19(20)16-23-13-11-18(12-14-23)21(24)22-15-17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.55604  SlogP: 3.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971173  Sterimol/B1: 2.10564  Sterimol/B2: 4.51394  Sterimol/B3: 5.72233
  Sterimol/B4: 6.44568  Sterimol/L: 17.2749 
 
 Surface and Volume Properties
  Accessible surface: 645.354  Positive charged surface: 461.755  Negative charged surface: 183.598  Volume: 351.375
  Hydrophobic surface: 596.496  Hydrophilic surface: 48.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00440353
ASINEX-ZINC05045675