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ASINEX-ZINC00299336

 MMsINC code: MMs00113090
Type: Neutral
Formula: C19H30N2O3
SMILES:   O(C)c1cccc(CN2CCC(CC2)C(=O)NCCC(C)C)c1O
InChI:   InChI=1/C19H30N2O3/c1-14(2)7-10-20-19(23)15-8-11-21(12-9-15)13-16-5-4-6-17(24-3)18(16)22/h4-6,14-15,22H,7-13H2,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -2.98561  SlogP: 3.0415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635486  Sterimol/B1: 2.75024  Sterimol/B2: 3.73207  Sterimol/B3: 4.5465
  Sterimol/B4: 7.2195  Sterimol/L: 18.8314 
 
 Surface and Volume Properties
  Accessible surface: 644.767  Positive charged surface: 503.934  Negative charged surface: 140.833  Volume: 346.875
  Hydrophobic surface: 512.565  Hydrophilic surface: 132.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00113091
ASINEX-ZINC00299336