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PEAKDALE-ZINC01740837

MMsINC code: MMs02614903

Type: Neutral
Formula: C16H25FN2O2
SMILES:   Fc1ccc(cc1)C(O)CCCN(C(C)C)C(=O)NCC
InChI:   InChI=1/C16H25FN2O2/c1-4-18-16(21)19(12(2)3)11-5-6-15(20)13-7-9-14(17)10-8-13/h7-10,12,15,20H,4-6,11H2,1-3H3,(H,18,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=25.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.386 g/mol  logS: -2.74385  SlogP: 3.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764559  Sterimol/B1: 2.34727  Sterimol/B2: 3.27735  Sterimol/B3: 3.75723
  Sterimol/B4: 9.36378  Sterimol/L: 14.9465 
 
 Surface and Volume Properties
  Accessible surface: 570.829  Positive charged surface: 370.009  Negative charged surface: 200.82  Volume: 302.5
  Hydrophobic surface: 445.149  Hydrophilic surface: 125.68
 
 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: no related molecules available.