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ASINEX-ZINC04942981

 MMsINC code: MMs00407454
Type: Neutral
Formula: C19H25NO2
SMILES:   o1c(ccc1CNC1CCCCC1)-c1ccc(cc1)C(O)C
InChI:   InChI=1/C19H25NO2/c1-14(21)15-7-9-16(10-8-15)19-12-11-18(22-19)13-20-17-5-3-2-4-6-17/h7-12,14,17,20-21H,2-6,13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.8415  SlogP: 4.7841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283042  Sterimol/B1: 2.38005  Sterimol/B2: 3.33029  Sterimol/B3: 4.17707
  Sterimol/B4: 5.31655  Sterimol/L: 19.6349 
 
 Surface and Volume Properties
  Accessible surface: 599.677  Positive charged surface: 407.541  Negative charged surface: 192.136  Volume: 313.375
  Hydrophobic surface: 509.683  Hydrophilic surface: 89.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00407455
ASINEX-ZINC04942981