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IBS-ZINC02367600

 MMsINC code: MMs01845054
Type: Neutral
Formula: C19H28N2O3
SMILES:   O1CCC(CC1)(C(=O)NCCCN1CCOCC1)c1ccccc1
InChI:   InChI=1/C19H28N2O3/c22-18(20-9-4-10-21-11-15-24-16-12-21)19(7-13-23-14-8-19)17-5-2-1-3-6-17/h1-3,5-6H,4,7-16H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -2.42776  SlogP: 1.5733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907669  Sterimol/B1: 2.55522  Sterimol/B2: 3.59331  Sterimol/B3: 4.29543
  Sterimol/B4: 8.55466  Sterimol/L: 15.7916 
 
 Surface and Volume Properties
  Accessible surface: 606.628  Positive charged surface: 480.223  Negative charged surface: 126.405  Volume: 336.375
  Hydrophobic surface: 560.092  Hydrophilic surface: 46.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01845055
IBS-ZINC02367600