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NCID-ZINC01635578

 MMsINC code: MMs02279308
Type: Neutral
Formula: C10H20N2
SMILES:   N(CCCC#N)(CCC)CCC
InChI:   InChI=1/C10H20N2/c1-3-8-12(9-4-2)10-6-5-7-11/h3-6,8-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -1.00745  SlogP: 2.41218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113201  Sterimol/B1: 2.0383  Sterimol/B2: 2.99862  Sterimol/B3: 3.03859
  Sterimol/B4: 8.82495  Sterimol/L: 12.4874 
 
 Surface and Volume Properties
  Accessible surface: 436.295  Positive charged surface: 329.411  Negative charged surface: 106.884  Volume: 203.375
  Hydrophobic surface: 309.829  Hydrophilic surface: 126.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02279309
NCID-ZINC01635578