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SIAL-ZINC04829989

 MMsINC code: MMs03926356
Type: Neutral
Formula: C10H19N
SMILES:   N(C)(C)C1CCCC=CCC1
InChI:   InChI=1/C10H19N/c1-11(2)10-8-6-4-3-5-7-9-10/h3-4,10H,5-9H2,1-2H3/b4-3-/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -0.82569  SlogP: 2.4369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25468  Sterimol/B1: 2.35905  Sterimol/B2: 3.37728  Sterimol/B3: 4.61377
  Sterimol/B4: 4.77394  Sterimol/L: 10.2217 
 
 Surface and Volume Properties
  Accessible surface: 356.199  Positive charged surface: 298.426  Negative charged surface: 57.7737  Volume: 181.375
  Hydrophobic surface: 330.303  Hydrophilic surface: 25.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03926357
SIAL-ZINC04829989