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PUBCHEM-ZINC01844813

 MMsINC code: MMs02823399
Type: Neutral
Formula: C20H30N2O2
SMILES:   O1CCN(CC1)CCNC(=O)C(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C20H30N2O2/c23-20(21-11-12-22-13-15-24-16-14-22)19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1,3-4,7-8,18-19H,2,5-6,9-16H2,(H,21,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -4.45768  SlogP: 2.7989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583751  Sterimol/B1: 2.5319  Sterimol/B2: 3.52689  Sterimol/B3: 4.15385
  Sterimol/B4: 9.72933  Sterimol/L: 16.9804 
 
 Surface and Volume Properties
  Accessible surface: 626.22  Positive charged surface: 494.555  Negative charged surface: 131.665  Volume: 346.875
  Hydrophobic surface: 586.575  Hydrophilic surface: 39.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02823400
PUBCHEM-ZINC01844813