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ASINEX-ZINC04535494

 MMsINC code: MMs00349172
Type: Neutral
Formula: C21H25NO2
SMILES:   O(C(=O)c1ccccc1)C1(CCN(CC1CC)C)c1ccccc1
InChI:   InChI=1/C21H25NO2/c1-3-18-16-22(2)15-14-21(18,19-12-8-5-9-13-19)24-20(23)17-10-6-4-7-11-17/h4-13,18H,3,14-16H2,1-2H3/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.70177  SlogP: 4.4121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180256  Sterimol/B1: 2.4764  Sterimol/B2: 5.33223  Sterimol/B3: 5.51237
  Sterimol/B4: 7.47848  Sterimol/L: 14.7715 
 
 Surface and Volume Properties
  Accessible surface: 573.132  Positive charged surface: 384.012  Negative charged surface: 189.119  Volume: 337.875
  Hydrophobic surface: 540.624  Hydrophilic surface: 32.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00349173
ASINEX-ZINC04535494