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PUBCHEM-ZINC05807552

 MMsINC code: MMs03393724
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(C)c1ccc(cc1)CC(N)C(=O)N(CC)CC
InChI:   InChI=1/C14H22N2O2/c1-4-16(5-2)14(17)13(15)10-11-6-8-12(18-3)9-7-11/h6-9,13H,4-5,10,15H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -1.88265  SlogP: 1.43337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863334  Sterimol/B1: 2.42103  Sterimol/B2: 2.62414  Sterimol/B3: 4.81738
  Sterimol/B4: 6.56943  Sterimol/L: 15.8181 
 
 Surface and Volume Properties
  Accessible surface: 500.619  Positive charged surface: 358.293  Negative charged surface: 142.326  Volume: 263.125
  Hydrophobic surface: 379.218  Hydrophilic surface: 121.401
 
 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


MMs03393725
PUBCHEM-ZINC05807552