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ASINEX-ZINC00080847

 MMsINC code: MMs00071125
Type: Neutral
Formula: C21H25NO2
SMILES:   O(C(=O)c1ccccc1)C1(CCN(CC1(C)C)C)c1ccccc1
InChI:   InChI=1/C21H25NO2/c1-20(2)16-22(3)15-14-21(20,18-12-8-5-9-13-18)24-19(23)17-10-6-4-7-11-17/h4-13H,14-16H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.38832  SlogP: 4.4121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232538  Sterimol/B1: 3.91104  Sterimol/B2: 4.60416  Sterimol/B3: 5.92936
  Sterimol/B4: 6.82683  Sterimol/L: 13.4539 
 
 Surface and Volume Properties
  Accessible surface: 561.014  Positive charged surface: 372.193  Negative charged surface: 188.821  Volume: 334.25
  Hydrophobic surface: 517.379  Hydrophilic surface: 43.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00071126
ASINEX-ZINC00080847