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ASINEX-ZINC04552789

 MMsINC code: MMs00351706
Type: Neutral
Formula: C19H28N2O3
SMILES:   O1c2cc(ccc2OC1)CN1CCC(CC1)C(=O)N(CCCC)C
InChI:   InChI=1/C19H28N2O3/c1-3-4-9-20(2)19(22)16-7-10-21(11-8-16)13-15-5-6-17-18(12-15)24-14-23-17/h5-6,12,16H,3-4,7-11,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -2.63107  SlogP: 3.1522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823103  Sterimol/B1: 2.51445  Sterimol/B2: 3.14472  Sterimol/B3: 4.69472
  Sterimol/B4: 7.81427  Sterimol/L: 18.1306 
 
 Surface and Volume Properties
  Accessible surface: 621.328  Positive charged surface: 486.465  Negative charged surface: 134.863  Volume: 340.125
  Hydrophobic surface: 512.174  Hydrophilic surface: 109.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00351707
ASINEX-ZINC04552789