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ASINEX-ZINC04967568

 MMsINC code: MMs00416416
Type: Neutral
Formula: C21H32N2O3
SMILES:   O(C)c1ccc(cc1)C1(O)CCN(CC1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C21H32N2O3/c1-16-5-3-4-6-19(16)22-20(24)15-23-13-11-21(25,12-14-23)17-7-9-18(26-2)10-8-17/h7-10,16,19,25H,3-6,11-15H2,1-2H3,(H,22,24)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -3.50203  SlogP: 2.985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554437  Sterimol/B1: 2.58525  Sterimol/B2: 2.64434  Sterimol/B3: 5.37775
  Sterimol/B4: 6.6195  Sterimol/L: 20.0161 
 
 Surface and Volume Properties
  Accessible surface: 655.811  Positive charged surface: 509.926  Negative charged surface: 145.886  Volume: 371.125
  Hydrophobic surface: 569.255  Hydrophilic surface: 86.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00416417
ASINEX-ZINC04967568