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ASINEX-ZINC00052775

 MMsINC code: MMs00065624
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(=O)c1ccccc1)C1CC(N(CC1C)C(C)C)C
InChI:   InChI=1/C17H25NO2/c1-12(2)18-11-13(3)16(10-14(18)4)20-17(19)15-8-6-5-7-9-15/h5-9,12-14,16H,10-11H2,1-4H3/t13-,14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.40028  SlogP: 3.3507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787819  Sterimol/B1: 2.44403  Sterimol/B2: 2.54794  Sterimol/B3: 4.72545
  Sterimol/B4: 6.50305  Sterimol/L: 16.4784 
 
 Surface and Volume Properties
  Accessible surface: 536.474  Positive charged surface: 349.006  Negative charged surface: 187.467  Volume: 292.625
  Hydrophobic surface: 436.692  Hydrophilic surface: 99.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00065625
ASINEX-ZINC00052775