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SIAL-ZINC03636320

 MMsINC code: MMs03915542
Type: Neutral
Formula: C17H28N2
SMILES:   N(C(=N)C(C)c1ccc(cc1)CC(C)C)CCCC
InChI:   InChI=1/C17H28N2/c1-5-6-11-19-17(18)14(4)16-9-7-15(8-10-16)12-13(2)3/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,18,19)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.425 g/mol  logS: -5.05879  SlogP: 4.35554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0477945  Sterimol/B1: 3.0548  Sterimol/B2: 3.13136  Sterimol/B3: 4.26284
  Sterimol/B4: 5.04916  Sterimol/L: 19.2716 
 
 Surface and Volume Properties
  Accessible surface: 577.551  Positive charged surface: 423.299  Negative charged surface: 154.252  Volume: 302.875
  Hydrophobic surface: 449.363  Hydrophilic surface: 128.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.