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PUBCHEM-ZINC01855331

 MMsINC code: MMs02828016
Type: Neutral
Formula: C19H30N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)CC(NC(C)C1CCCCC1)(C)C
InChI:   InChI=1/C19H30N2O2/c1-14(15-7-5-4-6-8-15)21-19(2,3)13-23-18(22)16-9-11-17(20)12-10-16/h9-12,14-15,21H,4-8,13,20H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -4.41043  SlogP: 3.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687704  Sterimol/B1: 2.40744  Sterimol/B2: 2.83075  Sterimol/B3: 5.21115
  Sterimol/B4: 7.21897  Sterimol/L: 17.2513 
 
 Surface and Volume Properties
  Accessible surface: 591.348  Positive charged surface: 411.603  Negative charged surface: 179.745  Volume: 338.375
  Hydrophobic surface: 437.895  Hydrophilic surface: 153.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02828017
PUBCHEM-ZINC01855331