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VITASM-ZINC04698852

 MMsINC code: MMs03957813
Type: Neutral
Formula: C10H19N
SMILES:   N(CCC=1CCCCC=1)CC
InChI:   InChI=1/C10H19N/c1-2-11-9-8-10-6-4-3-5-7-10/h6,11H,2-5,7-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.51559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -1.65204  SlogP: 2.4864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754715  Sterimol/B1: 2.97985  Sterimol/B2: 3.39645  Sterimol/B3: 3.557
  Sterimol/B4: 3.71524  Sterimol/L: 13.5311 
 
 Surface and Volume Properties
  Accessible surface: 402.477  Positive charged surface: 323.054  Negative charged surface: 79.4233  Volume: 185
  Hydrophobic surface: 348.6  Hydrophilic surface: 53.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03957814
VITASM-ZINC04698852